scholarly journals Fluorenonophane chlorobenzene solvate: molecular and crystal structures

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Viktoriya V. Dyakonenko ◽  
Svitlana V. Shishkina ◽  
Tatiana Yu. Bogashchenko ◽  
Alexander Yu. Lyapunov ◽  
Tatiana I. Kirichenko
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Halogen Bond ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Intermolecular Contacts ◽  
Molecular And Crystal Structures ◽  
Cl Atom ◽  
Macrocyclic Cavity

The title compound, 19 H,79 H-3,5,9,11-tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-19,79-dione (fluorenonophane), exists as a solvate with chlorobenzene, C42H28O6·C6H5Cl. The fluorenonophane contains two fluorenone fragments linked by two m-substituted benzene fragments. Some decrease in its macrocyclic cavity leads to a stacking interaction between the tricyclic fluorenone fragments. In the crystal, the fluorenonophane and chlorobenzene molecules are linked by weak C—H...π(ring) interactions and C—H...Cl hydrogen bonds. The Cl atom of chlorobenzene does not form a halogen bond. A Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular contacts found in the crystal structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands

2021 ◽  
Vol 77 (4) ◽  
pp. 412-415
Author(s):  
Sevgi Kansiz ◽  
Adnan M. Qadir ◽  
Necmi Dege ◽  
Li Yongxin ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Basic Solution ◽  
Two Dimensional ◽  
Nitrobenzoic Acid ◽  
Intermolecular Contacts ◽  
Additional Stabilization

The reaction of copper(II) sulfatepentahydrate with 2-nitrobenzoic acid and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex bis(2-nitrobenzoato-κO)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitrobenzoate)2(tmeda)]. Each carboxylate group of the 2-nitrobenzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitrogen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C—H...O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C—H...O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π–π stacking interactions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions of the complex are O...H/H...O (44.9%), H...H (34%) and C...H (14.5%).

scholarly journals Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 867-871
Author(s):  
Ignacio Chi-Duran ◽  
Zouaoui Setifi ◽  
Fatima Setifi ◽  
Christian Jelsch ◽  
Bernd Morgenstern ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Racemic Mixture ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Two Dimensional

The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H...N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H...π(cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.

scholarly journals Crystal structure and Hirshfeld surface analysis of methyl 1-(2,4-dichlorobenzyl)-5-methyl-1H-pyrazole-3-carboxylate

2018 ◽  
Vol 9 (4) ◽  
pp. 347-352
Author(s):  
Abdullah Aydin ◽  
Mehmet Akkurt ◽  
Zehra Tugce Gur ◽  
Erden Banoglu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Crystal Data ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Intermolecular Contacts

The title compound, C13H12Cl2N2O2, crystallizes with six molecules in the asymmetric unit, such that, the 1H-pyrazole rings are essentially planar. The six molecules are stabilized by intramolecular C-H···N and C-H···Cl interactions and the crystal structure is stabilized by intermolecular C-H···O hydrogen bonds, forming molecular sheets into paralel to the (-1 1 0) plane. These sheets are connected to each other by C-H···O hydrogen bonds and C-H···π interactions. In the Hirshfeld surface analysis, the H···H, Cl···H/H···Cl, C···H/H···C, O···H/H···O, N···H/H···N, Cl···Cl, Cl···O/O···Cl interactions add to 95.8% of the intermolecular contacts of the Hirshfeld surface area. The remaining contributions (2.9%) correspond to Cl···C/C···Cl, C···O/O···C, O···O and N···N interactions. Crystal Data for C13H12Cl2N2O2 (M = 299.15 g/mol): Triclinic, space group P-1 (no. 2), a = 12.0505(10) Å, b = 12.3189(11) Å, c = 29.184(3) Å, α = 88.565(4)°, β = 89.296(4)°, γ = 76.833(4)°, V = 4217.0(7) Å3, Z = 12, T = 296(2) K, μ(MoKα) = 0.460 mm-1, Dcalc = 1.414 g/cm3, 83073 reflections measured (2.8° ≤ 2Θ ≤ 47°), 12426 unique (Rint = 0.0411, Rsigma = 0.0235) which were used in all calculations. The final R1 was 0.0662 (I > 2σ(I)) and wR2 was 0.2481 (all data).

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate

2020 ◽  
Vol 76 (1) ◽  
pp. 111-114
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Georgina M. Rosair ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Intermolecular Contacts

In the title compound, diaquabis(ethylenediamine-κ2 N,N′)copper(II) bis(2-nitrobenzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two diaquabis(ethylenediamine)copper(II) cations and four nitrobenzoate anions are present in the asymmetric unit. All four anions are `whole-molecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octahedral geometries. In the crystal, cations and anions are connected to each other via N—H...O and O—H...O hydrogen bonds, forming a two-dimensional network parallel to (200). The intermolecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O...H/H...O (42.9%), followed by H...H (35.7%), C...H/H...C (14.2%), C...C (2.9%), C...O/O...C (2.2%), N...H/H...N (0.9%) and N...O/O...N (0.3%).

scholarly journals Crystal structure and Hirshfeld surface analysis of bis[hydrazinium(1+)] hexafluoridosilicate: (N2H5)2SiF6

2019 ◽  
Vol 75 (10) ◽  
pp. 1507-1510
Author(s):  
Ali Ouasri ◽  
Fatima Lambarki ◽  
Ali Rhandour ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Silicon Atom ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Molecular Salt

In the title inorganic molecular salt, (N2H5)2SiF6, the silicon atom at the centre of the slightly distorted SiF6 octahedron [range of Si—F distances = 1.6777 (4)–1.7101 (4) Å] lies on a crystallographic inversion centre. In the crystal, the ions are connected by N—H...N and N—H...F hydrogen bonds; the former link the cations into [010] chains and the latter (some of which are bifurcated or trifurcated) link the ions into a three-dimensional network. The two-dimensional fingerprint plots show that F...H/H...F interactions dominate the Hirshfeld surface (75.5%) followed by H...H (13.6%) and N...H/H...N (8.4%) whereas F...F (1.9%) and F...N/N...F (0.6%) have negligible percentages. The title compound is isostructural with its germanium-containing analogue.

scholarly journals Crystal structure and Hirshfeld surface analysis of N,N′-bis(3-tert-butyl-2-hydroxy-5-methylbenzylidene)ethane-1,2-diamine

2018 ◽  
Vol 74 (8) ◽  
pp. 1147-1150 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Irina A. Golenya ◽  
Necmi Dege
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C

The title compound, C26H36N2O2, crystallizes in the phenol–imine form. In the molecule, there are intramolecular O—H...N hydrogen bonds forming S(6) ring motifs, and the two aromatic rings are inclined to each other by 37.9 (7)°. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds, forming inversion dimers. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (77.5%), H...C/C...H (16%), H...O/O...H (3.1%) and H...N/N...H (1.7%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.03.8]undecane

2018 ◽  
Vol 74 (12) ◽  
pp. 1867-1871
Author(s):  
G. Vengatesh ◽  
M. Sundaravadivelu ◽  
Robert Swinton Darious
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Monoclinic Space Group ◽  
Two Dimensional ◽  
Fingerprint Analysis ◽  
Compound C

The title compound, C32H26F4N2O, crystallizes in the monoclinic space group P21/n with four molecules in the unit cell. The compound was prepared by the NaBH4 reduction of 4,8,9,10-tetrakis(4-fluorophenyl)-1,3-diazaadamantan-6-one in chloroform and ethanol as solvent. The piperidine rings exhibit chair and boat conformations, and all four fluorophenyl groups are oriented in the equatorial direction. The crystal structure features C—H...F hydrogen bonds, C—H...π, N—H...π and π–π interactions. Hirshfeld surface and two-dimensional fingerprint analysis show that van der Waals interactions constitute a major contribution to the intermolecular interactions, with H...H contacts accounting for 37.9% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of (succinato-κO)[N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine-κ5 O,N,N′,O′,O′′]nickel(II) tetrahydrate

2018 ◽  
Vol 74 (12) ◽  
pp. 1700-1704 ◽  
Author(s):  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Yildiray Topcu ◽  
Yusuf Atalay ◽  
Snizhana V. Gaidai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Supramolecular Architecture ◽  
Two Dimensional

In the title compound, [Ni(C10H24N2O4)(C4H4O4)]·4H2O, the NiII cation is octahedrally coordinated by one O atom of the succinate anion and three O atoms and two N atoms from an N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine molecule. In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds, forming a three-dimensional supramolecular architecture. Hirshfeld surface analyses and two-dimensional fingerprint plots were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (63.3%) and H...O/O...H (34.5%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E,2′E)-3,3′-(1,4-phenylene)bis[1-(2,4-difluorophenyl)prop-2-en-1-one]

2017 ◽  
Vol 73 (12) ◽  
pp. 1812-1816
Author(s):  
Huey Chong Kwong ◽  
Aijia Sim ◽  
C. S. Chidan Kumar ◽  
Li Yee Then ◽  
Yip-Foo Win ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Inversion Symmetry ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network

The asymmetric unit of the title compound, C24H14F4O2, comprises of one and a half molecules; the half-molecule is completed by crystallographic inversion symmetry. In the crystal, molecules are linked into a three-dimensional network by C—H...F and C—H...O hydrogen bonds. Some of the C—H...F links are unusually short (< 2.20 Å). Hirshfeld surface analyses (dnormsurfaces and two-dimensional fingerprint plots) for the title compound are presented and discussed.

scholarly journals Crystal structure of 2-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide

2014 ◽  
Vol 70 (12) ◽  
pp. o1252-o1252 ◽  
Author(s):  
Rodolfo Moreno-Fuquen ◽  
Diego F. Sánchez ◽  
Javier Ellena
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
The Mean ◽  
Amide Fragment

In the title compound, C10H6N4O5S, the mean plane of the non-H atoms of the central amide fragment C—N—C(=O)—C [r.m.s. deviation = 0.0294 Å] forms dihedral angles of 12.48 (7) and 46.66 (9)° with the planes of the thiazole and benzene rings, respectively. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along [001]. In addition, weak C—H...O hydrogen bonds link these chains, forming a two-dimensional network, containingR44(28) ring motifs parallel to (100).

Sign in / Sign up

Export Citation Format

Share Document