Information card for entry 7215585

Structure parameters

• Common name: 4-bromo-PhC(CN)(N=OH), (3-((5,6-dimethylbenzimidazol-1- yl)methyl)PhCN
• Chemical name: 4-bromo-PhC(CN)(N=OH), (3-[(5,6-dimethylbenzimidazol-1-yl)methyl]PhCN
• Formula: C25 H20 Br N5 O
• Calculated formula: C25 H20 Br N5 O
• SMILES: Brc1ccc(cc1)/C(=N/O)C#N.n1(cnc2cc(c(cc12)C)C)Cc1cc(ccc1)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: 6.039 ± 0.003 Å
• b: 13.982 ± 0.006 Å
• c: 14.166 ± 0.006 Å
• α: 70.067 ± 0.019°
• β: 83.78 ± 0.03°
• γ: 82.22 ± 0.03°
• Cell volume: 1111.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2524
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200257
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No