Information card for entry 7219274

Structure parameters

• Formula: C29 H30 N4 O13
• Calculated formula: C29 H30 N4 O13
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.OC.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)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: 15.056 ± 0.002 Å
• b: 13.1093 ± 0.0018 Å
• c: 15.2651 ± 0.0019 Å
• α: 90°
• β: 105.105 ± 0.005°
• γ: 90°
• Cell volume: 2908.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No