Information card for entry 4508702

Structure parameters

• Chemical name: 2,2'-(1,4-phenylene)bis[4,5-diphenyl-1H-imidazole] (9CI) Acetic acid clathrate
• Formula: C44 H42 N4 O8
• Calculated formula: C44 H42 N4 O8
• SMILES: OC(=O)C.OC(=O)C.O=C([O-])C.OC(=O)C.[nH]1c(c2ccccc2)c([nH+]c1c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Structures and Chromogenic Properties of Bisimidazole Derivatives
• Authors of publication: Fridman, N.; Speiser, S.; Kaftory, M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1653
• a: 10.121 ± 0.002 Å
• b: 14.163 ± 0.003 Å
• c: 15.828 ± 0.003 Å
• α: 66.47 ± 0.01°
• β: 82.71 ± 0.02°
• γ: 69.57 ± 0.01°
• Cell volume: 1949.1 ± 0.7 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No