Information card for entry 7200259

Structure parameters

• Common name: 481 1,4-di((1-benzimidazolyl)methyl)benzene, (3-chloro- PhC(CN)(=NOH))2
• Chemical name: 481 1,4-di[(1-benzimidazolyl)methyl]benzene, [3-chloro-PhC(CN)(=NOH)]2
• Formula: C38 H28 Cl2 N8 O2
• Calculated formula: C38 H28 Cl2 N8 O2
• SMILES: c1n(c2c(cccc2)n1)Cc1ccc(cc1)Cn1cnc2ccccc12.c1c(cccc1C(=N\O)\C#N)Cl.c1(cc(ccc1)Cl)/C(=N/O)C#N
• Title of publication: Cyanooximes as effective and selective co-crystallizing agents
• Authors of publication: Aakeröy, Christer B.; Salmon, Debra J.; Smith, Michelle M.; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 439 - 443
• a: 13.6335 ± 0.001 Å
• b: 4.4402 ± 0.0003 Å
• c: 27.297 ± 0.002 Å
• α: 90°
• β: 94.084 ± 0.003°
• γ: 90°
• Cell volume: 1648.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No