Information card for entry 7218775

Structure parameters

• Chemical name: vanillic acid nicotinamide co-crystal
• Formula: C14 H14 N2 O5
• Calculated formula: C14 H14 N2 O5
• SMILES: O=C(O)c1cc(OC)c(O)cc1.O=C(N)c1cccnc1
• 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: 4.8723 ± 0.001 Å
• b: 8.0058 ± 0.0016 Å
• c: 18.018 ± 0.004 Å
• α: 78.85 ± 0.03°
• β: 84.5 ± 0.03°
• γ: 75.62 ± 0.03°
• Cell volume: 667.1 ± 0.3 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: 0.0678
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No