Information card for entry 2227566

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 1<i>H</i>-pyrazole-3,5-dicarboxylate trihydrate
• Formula: C17 H26 N6 O7
• Calculated formula: C17 H26 N6 O7
• SMILES: [O-]C(=O)c1n[nH]c(c1)C(=O)[O-].[nH+]1c(N)ccc(c1)C.[nH+]1c(N)ccc(c1)C.O.O.O
• Title of publication: 2-Amino-5-methylpyridinium 1<i>H</i>-pyrazole-3,5-dicarboxylate trihydrate
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Hemamalini, Madhukar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2876 - o2877
• a: 7.8985 ± 0.0001 Å
• b: 9.2195 ± 0.0001 Å
• c: 15.3922 ± 0.0002 Å
• α: 101.942 ± 0.001°
• β: 93.883 ± 0.001°
• γ: 104.648 ± 0.001°
• Cell volume: 1052.4 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0479
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes