Information card for entry 7200254

Structure parameters

• Common name: (4-bromo-PhC(CN)(=NOH)), 3-bromo-5-methoxypyridine
• Chemical name: (4-bromo-PhC(CN)(=NOH)), 3-bromo-5-methoxypyridine
• Formula: C14 H11 Br2 N3 O2
• Calculated formula: C14 H11 Br2 N3 O2
• SMILES: Brc1ccc(cc1)/C(=N/O)C#N.Brc1cncc(c1)OC
• 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: 6.9907 ± 0.0006 Å
• b: 8.0552 ± 0.0007 Å
• c: 15.3027 ± 0.0013 Å
• α: 79.305 ± 0.005°
• β: 89.038 ± 0.005°
• γ: 64.66 ± 0.005°
• Cell volume: 763.37 ± 0.12 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: 0.0686
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No