Information card for entry 2004487

Structure parameters

• Common name: C12 H7 Br Cl2 N2 O1
• Chemical name: N-(4-bromophenyl)-5,6-dichloronicotinamide
• Formula: C12 H7 Br Cl2 N2 O
• Calculated formula: C12 H7 Br Cl2 N2 O
• SMILES: Brc1ccc(cc1)NC(=O)c1cnc(c(c1)Cl)Cl
• Title of publication: <i>N</i>-(4-Bromophenyl)-5,6-dichloronicotinamide and 6-Chloro-5-fluoro-<i>N</i>-(3-pyridyl)nicotinamide
• Authors of publication: Jethmalani, J. M.; Camp, A. G.; Soman, N. G.; Hawley, J. W.; Setliff, F. L.; Holt, E. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 438 - 441
• a: 22.076 ± 0.003 Å
• b: 8.722 ± 0.001 Å
• c: 6.552 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.157
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.176
• Weighted residual factors for significantly intense reflections: 0.112
• Goodness-of-fit parameter for all reflections: 0.731
• Goodness-of-fit parameter for significantly intense reflections: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No