Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks, and DFT calculations of 1-(4-methylbenzyl)indoline-2,3-dione
The indoline portion of the title molecule, C16H13NO2, is planar. In the crystal, a layer structure is generated by C — H...O hydrogen bonds and C — H... π (ring), π -stacking and C=O... π (ring) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (43.0%), H...C/C...H (25.0%) and H...O/O...H (22.8%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 120.52 Å ...
Source: Acta Crystallographica Section E - January 31, 2024 Category: Chemistry Authors: Rharmili, N. Abdellaoui, O. Ouazzani Chahdi, F. Mague, J.T. H ö kelek, T. Mazzah, A. Kandri Rodi, Y. Sebbar, N.K. Tags: hydrogen bonds C — H... π (ring) interaction -stacking C=O... indoline-2,3-dione crystal structure research communications Source Type: research
Crystal structure and characterization of a new lanthanide coordination polymer, [Pr2(pydc)(phth)2(H2O)3] · H2O
A new lanthanide coordination polymer, poly[[triaquabis( μ 4-phthalato)( μ 3-pyridine-2,5-dicarboxylato)dipraseodymium] monohydrate], {[Pr2(C7H3NO4)2(C8H4O4)(H2O)3] · H2O}n or {[Pr2(phth)2(pydc)(H2O)3] · H2O}n, (pydc2 − = pyridine-2,5-dicarboxylate and phth2 − = phthalate) was synthesized and characterized, revealing the structure to be an assembly of di-periodic {Pr2(pydc)(phth)2(H2O)3}n layers. Each layer is built up by edge-sharing {Pr2N2O14} and {Pr2O16} dimers, which are connected through a new coordination mode of pydc2 − and phth2 − . These layers are stabilized by internal hydrogen bonds and π – π i...
Source: Acta Crystallographica Section E - January 31, 2024 Category: Chemistry Authors: Yotnoi, B. Rujiwatra, A. Tags: crystal structure coordination polymer lanthanide pyridine-2,5-dicarboxylate phthalate. research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one
In the crystal of the title compound, C6H9ClN2O, molecular pairs form dimers with an R22(8) motif through N — H...O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R44(10) motifs by N — H...O hydrogen bonds along the c-axis direction. In addition, π – π [centroid-to-centroid distance = 3.4635 (9) Å ] and C — Cl... π interactions between the ribbons form layers parallel to the (100) plane. The three-dimensional consolidation of the crystal structure is also ensured by Cl...H and Cl...Cl interactions between these layers. According to a Hirshfeld surface study, H...H...
Source: Acta Crystallographica Section E - January 31, 2024 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Akkurt, M. Dukhnovsky, E.A. Bhattarai, A. Khalilov, A.N. Mamedov, İ .G. Tags: crystal structure hydrogen bonds dimers pyrazole ring Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-nitrophenyl)ethanone
The title compound, C27H20N4O3S, crystallizes in the monoclinic system, space group P21/n, with Z = 4. The global shape of the molecule is determined by the orientation of the substituents on the central 4H-1,2,4-triazole ring. The nitrophenyl ring, phenyl ring, and naphthalene ring system are oriented at dihedral angles of 82.95 (17), 77.14 (18) and 89.46 (15) ° , respectively, with respect to the triazole ring. The crystal packing features chain formation in the b-axis direction by S...O interactions. A Hirshfeld surface analysis indicates that the highest contributions to surface contacts arise from contact...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Le, T.D. Nguyen, T.C. Hoang, T.K.D. Huynh, M.K. Phan, Q.T. Van Meervelt, L. Tags: crystal structure 1,2,4-triazole Hirshfeld surface research communications Source Type: research
(S)-(+)-1-(4-Bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine and bis{(S)-(+)-1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine- κ N}dichloridopalladium(II)
The (S)-(+)-1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine ligand, C16H16BrNO, (I), was synthesized through the reaction of 4-methoxyanisaldehyde with (S)-( − )-1-(4-bromophenyl)ethylamine. It crystallizes in the orthorhombic space group P212121 belonging to the Sohncke group, featuring a single molecule in the asymmetric unit. The refinement converged successfully, achieving an R factor of 0.0508. The PdII complex bis{(S)-(+)-1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine- κ N}dichloridopalladium(II), [PdCl2(C16H16BrNO)2], (II), crystallizes in the monoclinic space group P21 belonging to the...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Anzaldo, B. Moreno Morales, G.E. Villamizar C., C.P. Mendoza, Á . Hern á ndez T é llez, G. Tags: crystal structure Schiff base palladium(II) complex monodentate research communications Source Type: research
Cadmium phosphates Cd2(PO4)OH and Cd5(PO4)2(OH)4 crystallizing in mineral structures
Single crystals of two basic cadmium phosphates, dicadmium orthophosphate hydroxide, Cd2(PO4)OH, and pentacadmium bis(orthophosphate) tetrakis(hydroxide), Cd5(PO4)2(OH)4, were obtained under hydrothermal conditions. Cd2(PO4)OH adopts the triplite [(Mn,Fe)2(PO4)F] structure type. Its asymmetric unit comprises two Cd, one P and five O sites, all situated at the general Wyckoff position 8 f of space group I2/a; two of the O atoms are positionally disordered over two sites, and the H atom could not be localized. Disregarding the disorder, distorted [CdO6] polyhedra form a tri-periodic network by edge-sharing with neighbouring ...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Eder, F. Weil, M. Tags: crystal structure cadmium phosphate(V) triplite arsenoclasite isotypism structure comparison research communications Source Type: research
(E)-N,N-Diethyl-4-{[(4-methoxyphenyl)imino]methyl}aniline: crystal structure, Hirshfeld surface analysis and energy framework
In the title benzylideneaniline Schiff base, C18H22N2O, the aromatic rings are inclined to each other by 46.01 (6) ° , while the Car — N= C — Car torsion angle is 176.9 (1) ° . In the crystal, the only identifiable directional interaction is a weak C — H... π hydrogen bond, which generates inversion dimers that stack along the a-axis direction. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Subashini, A. Kumaravel, R. Tharmalingam, B. Ramamurthi, K. Crochet, A. Stoeckli-Evans, H. Tags: crystal structure benzylideneaniline Schiff base Hirshfeld surface analysis energy framework research communications Source Type: research
A triclinic polymorph of miconazole
The crystal structure of the new triclinic polymorph of miconazole {MIC; C18H14Cl4N2O; systematic name: (RS)-1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole} is reported and compared with the monoclinic form of solvent-free miconazole previously reported [Kaspiaruk& Ch ę ci ń ska (2022). Acta Cryst. C78, 343 – 350]. A comparison shows a different orientation of imidazole and one dichlorophenyl ring between polymorphic molecules. In the crystal structure of the title compound, only weak halogen bonds and C — H... π (arene) interactions are found. Hirshfeld surface analysis and energy framework ...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Kaspiaruk, H. Ch ę ci ń ska, L. Tags: miconazole crystal structure Hirshfeld surface energy frameworks research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (2E)-1-phenyl-3-(1H-pyrrol-2-yl)propen-1-one
The title compound, C13H11NO, adopts an E configuration about the C=C double bond. The pyrrole ring is inclined to the phenyl ring at an angle of 44.94 (8) ° . In the crystal, molecules are linked by N — H...O hydrogen bonds, forming ribbons parallel to (020) in zigzag C(7) chains along the a axis. These ribbons are connected via C — H... π interactions, forming a three-dimensional network. No significant π – π interactions are observed. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Safarova, A.S. Khalilov, A.N. Akkurt, M. Maharramov, A.M. Bhattarai, A. Naghiyev, F.N. Mamedov, İ .G. Tags: crystal structure 1H-pyrrole ring hydrogen bond chalcone Hirshfeld surface analysis research communications Source Type: research
Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate
The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, C16H12Cl2N2O2, (I), and methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate, C17H14Cl2N2O2, (II), crystallize in the space group P21/c with Z = 4, and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate, C18H16Cl2N2O2, (III), in the space group P\overline{1} with Z = 2. In the crystal of (I), molecules are linked by C — H...N hydrogen bonds, forming chains with C(6) motifs parallel to the b axis. Short intermolecular C...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Shikhaliyev, N.Q. İ brahimova, S.A. Atakishiyeva, G.T. Ahmedova, N.E. Babayeva, G.V. Khrustalev, V.N. Atio ğ lu, Z. Akkurt, M. Bhattarai, A. Tags: crystal structure — H...N hydrogen bonds π interactions Cl... Hirshfeld surface analysis research communications Source Type: research
Synthesis and crystal structure of diisothiocyanatotetrakis(4-methylpyridine N-oxide)cobalt(II) and diisothiocyanatotris(4-methylpyridine N-oxide)cobalt(II) showing two different metal coordination polyhedra
The reaction of Co(NCS)2 with 4-methylpyridine N-oxide (C6H7NO) leads to the formation of two compounds, namely, tetrakis(4-methylpyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II), [Co(NCS)2(C6H7NO)4] (1), and tris(4-methylpyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II), [Co(NCS)2(C6H7NO)3] (2). The asymmetric unit of 1 consists of one CoII cation located on a centre of inversion, as well as one thiocyanate anion and two 4-methylpyridine N-oxide coligands in general positions. The CoII cations are octahedrally coordinated by two terminal N-bonding thiocyanate anions in trans positions and four 4-methylpyridin...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis coordination compound cobalt thiocyanate 4-methylpyridine N-oxide crystal structure research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of sodium bis(malonato)borate monohydrate
In the title salt, poly[aqua[ μ 4-bis(malonato)borato]sodium], {[Na(C6H4BO8)] · H2O}n or Na+ · [B(C3H2O4)2] − · H2O, the sodium cation exhibits fivefold coordination by four carbonyl O atoms of the bis(malonato)borate anions and a water O atom. The tetrahedral B atom at the centre of the anion leads to the formation of a polymeric three-dimensional framework, which is consolidated by C — H...O and O — H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H...O/O...H (49.7%), Na...O/O...Na (16.1%), O...O (12.6%), H...H (10.7%) and C...O/O...C (7....
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Selvi, R. Gokila, G. Thiruvalluvar, A.A. Sundararajan, R.S. Tags: synthesis crystal structure bis(malonato)borate anion sodium Hirshfeld surface analysis. research communications Source Type: research
Crystal structures of the alkali aluminoboracites A4B4Al3O12Cl (A = Li, Na)
Single crystals of alkali aluminoboracites, A4B4Al3O12Cl (A = Li, Na), were grown using the self-flux method, and their isotypic cubic crystal structures were determined by single-crystal X-ray diffraction. Na4B4Al3O12Cl is the first reported sodium boracite, and its lattice parameter [13.5904 (1) Å ] is the largest among the boracites consisting of a cation – oxygen framework reported so far. For both crystals, structure models refined in the cubic space group F\overline{4}3c, which assume that all cubic octant subcells in the unit cell are equivalent, converged with R1 factors of ∼ 0.03. However, the presenc...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Yoshino, S. Arima, H. Ishijima, M. Kajihara, K. Tags: alkali aluminoboracite self-flux method weak structure ordering isotypism crystal structure research communications Source Type: research
JUAMI, the joint undertaking for an African materials institute: building materials science research collaborations and capabilities between continents
JUAMI, the joint undertaking for an African materials institute, is a project to build collaborations and materials research capabilities between PhD researchers in Africa, the United States, and the world. Focusing on research-active universities in the East African countries of Kenya, Ethiopia, Tanzania and Uganda, the effort has run a series of schools focused on materials for sustainable energy and materials for sustainable development. These bring together early-career researchers from Africa, the US, and beyond, for two weeks in a close-knit environment. The program includes lectures on cutting-edge research from int...
Source: Acta Crystallographica Section E - January 26, 2024 Category: Chemistry Authors: Billinge, S.J.L. Tags: collaboration capability building materials science Africa research communications Source Type: research
Synthesis and crystal structure of [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](isocyanato- κ N)gold(I)
The title complex, [Au(NCO)(C27H36N2)], was synthesized by ligand metathesis from [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]gold(I) chloride and sodium cyanate in anhydrous tetrahydrofuran and crystallized from toluene at 233 K in the orthorhombic space group P212121, as a neutral complex with the central Au atom di-coordinated by an N-heterocyclic carbene [Au — C = 1.963 (2) Å ] and an isocyanate [Au — N 1.999 (2) Å ] ligands, with a linear CAuNCO moiety. The crystal packing is consolidated by C — H...O hydrogen bonds. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - January 19, 2024 Category: Chemistry Authors: Bakhoda, A. Tags: crystal structure gold(I) isocyanate N-heterocyclic carbene research communications Source Type: research
