Information card for entry 7218776

Structure parameters

• Chemical name: (bis)vanillic acid (bis)isonicotinamide dihydrate
• Formula: C14 H16 N2 O6
• Calculated formula: C14 H16 N2 O6
• SMILES: O(c1c(O)ccc(c1)C(=O)O)C.O.n1ccc(cc1)C(=O)N
• Title of publication: Co-crystals and co-crystal hydrates of vanillic acid
• Authors of publication: Jacobs, Ayesha; Amombo Noa, Francoise M.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 98
• a: 7.9 ± 0.0016 Å
• b: 13.196 ± 0.003 Å
• c: 13.735 ± 0.003 Å
• α: 85.02 ± 0.03°
• β: 85.32 ± 0.03°
• γ: 78.68 ± 0.03°
• Cell volume: 1395.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No