Information card for entry 7200255

Structure parameters

• Common name: (4-bromo-PhC(CN)(=NOH)), 1-(4-bromobenzyl)-2- methylbenzimidazole
• Chemical name: (4-bromo-PhC(CN)(=NOH)), 1-(4-bromobenzyl)-2-methylbenzimidazole
• Formula: C23 H18 Br2 N4 O
• Calculated formula: C23 H18 Br2 N4 O
• SMILES: Brc1ccc(cc1)/C(=N/O)C#N.Brc1ccc(cc1)Cn1c(nc2ccccc12)C
• 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: 4.9374 ± 0.0006 Å
• b: 22.597 ± 0.003 Å
• c: 19.233 ± 0.002 Å
• α: 90°
• β: 96.869 ± 0.002°
• γ: 90°
• Cell volume: 2130.4 ± 0.4 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: 0.0493
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No