Information card for entry 4516473

Structure parameters

• Chemical name: 1,4-di(2-phenyl-1H-imidazol-4-yl)benzene
• Formula: C24 H18 N4
• Calculated formula: C24 H18 N4
• SMILES: c1(ccc(cc1)c1[nH]c(cn1)c1ccccc1)c1[nH]c(cn1)c1ccccc1
• Title of publication: Impact of Aromatic Ring Count on the Ability to Participate in Attractive Interactions. Crystal Structure (X-ray) and Solid State Computational (DFT/QTAIM/RDS/Hirshfeld-surfaces) Study of 1,4-di(2-phenyl-1H-imidazol-4-yl)benzene. A Potential Nanotechnology Intrinsic Component
• Authors of publication: Latosińska, Jolanta Natalia; Latosińska, Magdalena; Maurin, Jan Krzysztof; Kazimierczuk, Zygmunt
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5464
• a: 5.0179 ± 0.0001 Å
• b: 28.8971 ± 0.0006 Å
• c: 12.9362 ± 0.0003 Å
• α: 90°
• β: 98.757 ± 0.002°
• γ: 90°
• Cell volume: 1853.92 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No