Information card for entry 2100539

Structure parameters

• Chemical name: N-(4-Cyanophenyl)-2-chloronicotinamide
• Formula: C13 H8 Cl N3 O
• Calculated formula: C13 H8 Cl N3 O
• SMILES: n1c(Cl)c(ccc1)C(=O)Nc1ccc(C#N)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: 7.2885 ± 0.0003 Å
• b: 7.7607 ± 0.0003 Å
• c: 20.8849 ± 0.0009 Å
• α: 96.456 ± 0.002°
• β: 92.913 ± 0.002°
• γ: 91.81 ± 0.002°
• Cell volume: 1171.49 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No