Information card for entry 2019146

Structure parameters

• Chemical name: {1-[Bis(4-carboxy-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-3,5-dimethyl-\ 1<i>H</i>-pyrazole-4-carboxylato}sodium dihydrate
• Formula: C19 H25 N6 Na O8
• Calculated formula: C19 H25 N6 Na O8
• SMILES: C(n1nc(C)c(c1C)C(=O)O)(n1nc(C)c(c1C)C(=O)[O-])n1nc(C)c(c1C)C(=O)O.[Na+].O.O
• Title of publication: A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-3,5-dimethyl-1<i>H</i>-pyrazole-4-carboxylato}sodium dihydrate
• Authors of publication: Alkorta, Ibon; Elguero, José; García, María Ángeles; López, Concepción; Claramunt, Rosa M.; Andrade, Gabriel A.; Yap, Glenn P. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 972 - 976
• a: 9.2589 ± 0.0009 Å
• b: 16.163 ± 0.0014 Å
• c: 16.8728 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2525 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1984
• Residual factor for significantly intense reflections: 0.1358
• Weighted residual factors for significantly intense reflections: 0.3387
• Weighted residual factors for all reflections included in the refinement: 0.3809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.449
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No