Information card for entry 2004488

Structure parameters

• Chemical name: N-(3-pyridyl)-6-chloro-5-fluoronicotinamide
• Formula: C11 H7 Cl F N3 O
• Calculated formula: C11 H7 Cl F N3 O
• SMILES: O=C(c1cnc(c(c1)F)Cl)Nc1cccnc1
• 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: 7.995 ± 0.002 Å
• b: 12.483 ± 0.002 Å
• c: 11.32 ± 0.002 Å
• α: 90°
• β: 108.37 ± 0.01°
• γ: 90°
• Cell volume: 1072.2 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.0588
• Goodness-of-fit parameter for significantly intense reflections: 1.57
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No