Information card for entry 7219272

Structure parameters

• Formula: C31 H28 N2 O12
• Calculated formula: C31 H28 N2 O12
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.[nH]1[nH+]c(C)cc1c1ccc(cc1)C(C)C
• 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: 10.979 ± 0.002 Å
• b: 11.02 ± 0.002 Å
• c: 14.01 ± 0.003 Å
• α: 89.54 ± 0.03°
• β: 78.13 ± 0.03°
• γ: 77.87 ± 0.03°
• Cell volume: 1620.7 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No