Information card for entry 2017626

Structure parameters

• Chemical name: 4-(3,5-dimethyl-1<i>H</i>-pyrazol-4-ylmethyl)-3,5-dimethyl-1<i>H</i>- pyrazol-2-ium dihydrogen phosphate
• Formula: C11 H19 N4 O4 P
• Calculated formula: C11 H19 N4 O4 P
• SMILES: P(=O)([O-])(O)O.[nH]1nc(c(Cc2c([nH][nH+]c2C)C)c1C)C
• Title of publication: 4-(3,5-Dimethyl-1<i>H</i>-pyrazol-4-ylmethyl)-3,5-dimethyl-1<i>H</i>-pyrazol-2-ium dihydrogen phosphate: a combined X-ray and DFT study
• Authors of publication: Hazra, Dipak K.; Chatterjee, Rajarshi; Ali, Mahammad; Mukherjee, Monika
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o190 - o193
• a: 7.649 ± 0.004 Å
• b: 10.504 ± 0.002 Å
• c: 10.538 ± 0.002 Å
• α: 117.624 ± 0.003°
• β: 104.576 ± 0.004°
• γ: 94.663 ± 0.004°
• Cell volume: 706.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes