Information card for entry 2100536

Structure parameters

• Chemical name: N-(4-bromophenyl)-2-chloronicotinamide
• Formula: C12 H8 Br Cl N2 O
• Calculated formula: C12 H8 Br Cl N2 O
• SMILES: n1c(Cl)c(ccc1)C(=O)Nc1ccc(Br)cc1
• Title of publication: Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions
• Authors of publication: Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 651 - 665
• a: 4.881 ± 0.0002 Å
• b: 13.3448 ± 0.0002 Å
• c: 18.3974 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1198.33 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No