Information card for entry 2108895

Structure parameters

• Formula: C12 H11 N O5
• Calculated formula: C12 H11 N O5
• SMILES: [O-]C(=O)c1c[nH+]ccc1.Oc1c(O)cccc1O
• Title of publication: Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
• Authors of publication: Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 1035 - 1047
• a: 13.6648 ± 0.0004 Å
• b: 11.9321 ± 0.0003 Å
• c: 12.9678 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.4 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No