Information card for entry 7219271

Structure parameters

• Formula: C19 H16 N2 O6
• Calculated formula: C19 H16 N2 O6
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.n1[nH]c(cc1C)c1ccccc1
• Title of publication: Supramolecular assemblies of benzene-1,3,5-tricarboxylic acid and 3,5-substituted pyrazoles: formation and structural analysis
• Authors of publication: Singh, Udai P.; Tomar, Kapil; Kashyap, Sujata
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1421
• a: 9.525 ± 0.003 Å
• b: 27.883 ± 0.009 Å
• c: 13.755 ± 0.004 Å
• α: 90°
• β: 107.856 ± 0.016°
• γ: 90°
• Cell volume: 3477.2 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No