Information card for entry 7219270

Structure parameters

• Formula: C27.92 H30 N2 O12.06
• Calculated formula: C27.92 H30 N2 O12.06
• 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: 10.037 ± 0.003 Å
• b: 10.936 ± 0.003 Å
• c: 14.655 ± 0.004 Å
• α: 94.839 ± 0.015°
• β: 104.698 ± 0.014°
• γ: 104.297 ± 0.014°
• Cell volume: 1489.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No