Information card for entry 7215584

Structure parameters

• Common name: (4-bromo-PhC(CN)(=NOH)), 1-(4-bromobenzyl)benzimidazole
• Chemical name: (4-bromo-PhC(CN)(=NOH)), 1-(4-bromobenzyl)benzimidazole
• Formula: C22 H16 Br2 N4 O
• Calculated formula: C22 H16 Br2 N4 O
• SMILES: Brc1ccc(cc1)Cn1cnc2ccccc12.Brc1ccc(cc1)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: 5.3033 ± 0.0006 Å
• b: 13.2294 ± 0.0015 Å
• c: 15.0601 ± 0.0017 Å
• α: 102.536 ± 0.002°
• β: 99.505 ± 0.002°
• γ: 94.752 ± 0.002°
• Cell volume: 1009.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200256
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No