Information card for entry 7246041

Structure parameters

• Formula: C13 H14 N O8.5
• Calculated formula: C13 H14 N O8.5
• SMILES: OC(=O)c1cc(O)c(O)c(O)c1.[O-]C(=O)c1c[nH+]ccc1.O.O
• Title of publication: Crystal engineering, electron density analysis, and in situ variable temperature studies on co-crystal between nicotinic acid and gallic acid sesquihydrate
• Authors of publication: Iqbal, Infal; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 770 - 784
• a: 11.7567 ± 0.0003 Å
• b: 11.7617 ± 0.0003 Å
• c: 12.4158 ± 0.0003 Å
• α: 92.673°
• β: 115.837°
• γ: 115.556°
• Cell volume: 1334.57 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0528
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No