Information card for entry 2017851

Structure parameters

• Chemical name: i>N-</i>(4-fluorophenyl)pyridine-2-carboxamide
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: c1(ccc(cc1)F)NC(=O)c1ccccn1
• Title of publication: Unconventional hydrogen bonding and π-stacking in two substituted pyridine carboxamides
• Authors of publication: Wilson, Colin R.; Munro, Orde Q.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o513 - o516
• a: 8.25 ± 0.0003 Å
• b: 6.0649 ± 0.0002 Å
• c: 20.5484 ± 0.0008 Å
• α: 90°
• β: 96.479 ± 0.004°
• γ: 90°
• Cell volume: 1021.58 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes