Information card for entry 7246039

Structure parameters

• Formula: C13 H14 N O8.5
• Calculated formula: C13 H14 N O8.5
• SMILES: Oc1c(O)cc(cc1O)C(=O)O.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: 11.819 ± 0.003 Å
• b: 11.875 ± 0.004 Å
• c: 12.418 ± 0.004 Å
• α: 92.958 ± 0.009°
• β: 116.097 ± 0.01°
• γ: 114.336 ± 0.01°
• Cell volume: 1367.1 ± 0.8 ų
• Cell temperature: 310 K
• Ambient diffraction temperature: 310 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: 0.2744
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No