Information card for entry 4504818

Structure parameters

• Chemical name: 1,4-[bis(2-methylbenzimidazol-1-yl)methyl]benzene, (4-bromobenzacetoxime)2
• Formula: C40 H38 Br2 N6 O2
• Calculated formula: C40 H38 Br2 N6 O2
• SMILES: Brc1ccc(cc1)/C(=N/O)C.c1(C)n(c2c(cccc2)n1)Cc1ccc(cc1)Cn1c(C)nc2ccccc12.Brc1ccc(cc1)C(=N\O)\C
• Title of publication: Cyanophenyloximes: Reliable and Versatile Tools for Hydrogen-Bond Directed Supramolecular Synthesis of Cocrystals
• Authors of publication: Aakeröy, Christer B.; Salmon, Debra J.; Smith, Michelle M.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 1033
• a: 10.9286 ± 0.0011 Å
• b: 14.1612 ± 0.0015 Å
• c: 11.3704 ± 0.0012 Å
• α: 90°
• β: 92.619 ± 0.002°
• γ: 90°
• Cell volume: 1757.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No