scholarly journals (Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (10) ◽  
pp. 1390-1395
Author(s):  
See Mun Lee ◽  
Kong Mun Lo ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Triangular Face ◽  
Van Der Waals Radii ◽  
Ethyl Amine

The YbIIIatom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an N4O3donor set, which defines a capped octahedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supramolecular layers that stack along theaaxis, sustained by a combination of aryl-C—H...O, imine-C—H...O, methylene-C—H...π(aryl) and end-on C—Cl...π(aryl) interactions. A Hirshfeld surface analysis points to the major contributions of C...H/ H...C and Cl...H/H...Cl interactions (along with H...H) to the overall surface but the Cl...H contacts are at distances greater than the sum of their van der Waals radii.

scholarly journals Crystal structure and halogen–hydrogen bonding of a Delépine reaction intermediate

2021 ◽  
Vol 77 (1) ◽  
pp. 1-4
Author(s):  
David Z. T. Mulrooney ◽  
Helge Müller-Bunz ◽  
Tony D. Keene
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Space Group ◽  
Molecular Salt

The reaction of 1,5-dibromopentane with urotropine results in crystals of the title molecular salt, 5-bromourotropinium bromide [systematic name: 1-(5-bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane bromide], C11H22BrN4 +·Br− (1), crystallizing in space group P21/n. The packing in compound 1 is directed mainly by H...H van der Waals interactions and C—H...Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkylurotropinium halides shows that the interactions in 1 are consistent with those in other bromides and simple chloride and iodide species.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-oxo-13-epi-manoyl oxide isolated from Sideritis perfoliata

2018 ◽  
Vol 74 (5) ◽  
pp. 713-717
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Huseyin Aksit ◽  
Ibrahim Demirtas ◽  
Ramazan Erenler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
The Other ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Screw Axis ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C20H32O2 (systematic name: 3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-9H-benzo[f]chromen-9-one), was isolated from Sideritis perfoliata. In the crystal, molecules pack in helical supramolecular chains along the 21 screw axis running parallel to the a axis, bound by C—H...O hydrogen bonds. These chains are efficiently interlocked in the other two unit-cell directions via van der Waals interactions. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 86.0% of the surface.

scholarly journals Crystal structure of N,N,N′,N′-tetramethylethanediamine

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Tobias Schrimpf ◽  
Felix Otte ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Organolithium Chemistry ◽  
Amine Ligand

The title compound N,N,N′,N′-tetramethylethanediamine, C6H16N2, is a bidentate amine ligand commonly used in organolithium chemistry for deaggregation. Crystals were grown at 243 K from n-pentane solution. The complete molecule is generated by a crystallographic center of symmetry and the conformation of the diamine is antiperiplanar. To investigate the intermolecular interactions, a Hirshfeld surface analysis was performed. It showed that H...H (van der Waals) interactions dominate with a contact percentage of 92.3%.

scholarly journals Crystal structure and Hirshfeld surface analysis of (aqua-κO)(methanol-κO)[N-(2-oxidobenzylidene)threoninato-κ3 O,N,O′]copper(II)

2020 ◽  
Vol 76 (9) ◽  
pp. 1539-1542
Author(s):  
Natsuki Katsuumi ◽  
Yuika Onami ◽  
Sayantan Pradhan ◽  
Tomoyuki Haraguchi ◽  
Takashiro Akitsu
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Surface Analysis ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Tridentate Ligand ◽  
Pyramidal Geometry ◽  
Square Pyramidal Geometry

In the title complex molecule, [Cu(C11H11NO4)(CH4O)(H2O)], the Cu atom is coordinated in a distorted square-pyramidal geometry by a tridentate ligand synthesized from L-threonine and salicylaldehyde, one methanol molecule and one water molecule. In the crystal, the molecules show intra- and intermolecular O—H...O hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H...H (49.4%) and H...O/O...H (31.3%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate

2021 ◽  
Vol 77 (7) ◽  
pp. 759-764
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Fatali E. Huseynov ◽  
Sevinj R. Hajiyeva ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Molecular Conformation ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Maximum Deviation ◽  
Compound C ◽  
Van Der Waals Contacts ◽  
Ring Motif

In the crystal, the whole molecule of the title compound, C14H12N4O7·0.224H2O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H...O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H...π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O...H/H...O (41.2%), H...H (19.2%), C...H/H...C (12.2%) and C...O/ O...C (8.4%).

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,2,2-trichloro-N,N-bis{[(1RS,4SR)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide

2021 ◽  
Vol 77 (10) ◽  
pp. 1048-1053
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Ajaya Bhattarai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C

In the title compound, C24H18Cl3NO3, the tetrahydrofuran rings adopt envelope conformations. In the crystal, C—H...O hydrogen bonds connect molecules, generating layers parallel to the (001) plane. These layers are connected along the c-axis direction by C—H...π interactions. The packing is further stabilized by interlayer van der Waals and interhalogen interactions. The most important contributions to the surface contacts are from H...H (36.8%), Cl...H/H...Cl (26.6%), C...H/H...C (18.8%) and O...H/H...O (11.3%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis study of (E)-1-(4-chlorophenyl)-N-(4-ferrocenylphenyl)methanimine

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Riham Sghyar ◽  
Oussama Moussaoui ◽  
Nada Kheira Sebbar ◽  
Younesse Ait Elmachkouri ◽  
Ezaddine Irrou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Analysis Study ◽  
Title Molecule

The substituted cyclopentadienyl ring in the title molecule, [Fe(C5H5)(C18H13ClN)], is nearly coplanar with the phenyl-1-(4-chlorophenyl)methanimine substituent, with dihedral angles between the planes of the phenylene ring and the Cp and 4-(chlorophenyl)methanimine units of 7.87 (19) and 9.23 (10)°, respectively. The unsubstituted cyclopentadienyl ring is rotationally disordered, the occupancy ratio for the two orientations refined to a 0.666 (7)/0.334 (7) ratio. In the crystal, the molecules pack in `bilayers' parallel to the ab plane with the ferrocenyl groups on the outer faces and the substituents directed towards the regions between them. The ferrocenyl groups are linked by C—H...π(ring) interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (46.1%), H...C/C... H (35.4%) and H...Cl/Cl...H (13.8%) interactions. Thus C—H...π(ring) and van der Waals interactions are the dominant interactions in the crystal packing.

scholarly journals Bis(4-methoxychalcone 4-ethylthiosemicarbazonato-κ2 N 1,S)zinc(II): crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (2) ◽  
pp. 151-157
Author(s):  
Ming Yueh Tan ◽  
Karen A. Crouse ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Imine Bond ◽  
Chelate Rings

The title ZnII complex, [Zn(C19H20N3OS)2] {systematic name: bis[(N-ethyl-N′-{(Z)-[(2E)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}carbamimidoyl)sulfanido]zinc(II)}, features a tetrahedrally coordinated ZnII ion within an N2S2 donor set provided by two N,S-chelating thiosemicarbazone anions. The resulting five-membered Zn,C,N2,S chelate rings adopt different conformations, i.e. almost planar and an envelope with the Zn atom being the flap atom. The configuration about the imine bond within the chelate ring is Z but those about the exocyclic imine and ethylene bonds are E. In the crystal, supramolecular [100] chains mediated by thioamide-N—H...S(thione) hydrogen bonds and eight-membered thioamide {...HNCS}2 synthons are observed. A range of interactions, including C—H...O, C—H...π, C—H...π(chelate ring) and π(methoxybenzene)—π(chelate ring) consolidate the packing. The Hirshfeld surface analysis performed on the title complex also indicates the influence of the interactions involving the chelate rings upon the packing along with the more conventional contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of ((S,S)-2,2′-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)

2021 ◽  
Vol 77 (5) ◽  
pp. 579-582
Author(s):  
Yuta Okumura ◽  
Yuji Takiguchi ◽  
Daisuke Nakane ◽  
Takashiro Akitsu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis

In the title complex, [Sm(NO3)3(C30H28N2O4)], the Sm atom is surrounded by ten O atoms. The (S,S)-2,2′-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolate) ligand, obtained from o-vanillin and (1S,2S)-(−)-1,2-diphenylethylenediamine, exhibits a slightly distorted planar arrangement of the four coordinated O atoms. In the crystal, the complex shows intramolecular N—H...O hydrogen bonds and weak intermolecular C—H...O hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are from H...H (33.5%), O...H (34.1%) and C...H (21.7%) contacts.

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