Information card for entry 7204662

Structure parameters

• Common name: 1:1 molecular complex of 4-hydroxybenzoic acid and isonicotinamide
• Chemical name: 1:1 molecular complex of 4-hydroxybenzoic acid and isonicotinamide
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: n1ccc(cc1)C(=O)N.c1(ccc(cc1)O)C(=O)O
• Title of publication: Supramolecular synthons in phenol?isonicotinamide adducts
• Authors of publication: Vishweshwar, Peddy; Nangia, Ashwini; Lynch, Vincent M.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 31
• Pages of publication: 164
• a: 6.0729 ± 0.0001 Å
• b: 9.4013 ± 0.0002 Å
• c: 20.6723 ± 0.0004 Å
• α: 90°
• β: 95.287 ± 0.001°
• γ: 90°
• Cell volume: 1175.23 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No