Information card for entry 2201456

Structure parameters

• Chemical name: 3,5-dimethyl-2H-pyrazol-1-ium phosphonic acid diphenyl ester
• Formula: C17 H19 N2 O4 P
• Calculated formula: C17 H19 N2 O4 P
• SMILES: P(=O)([O-])(Oc1ccccc1)Oc1ccccc1.[nH+]1[nH]c(C)cc1C
• Title of publication: 3,5-Dimethyl-2<i>H</i>-pyrazol-1-ium diphenylphosphate
• Authors of publication: Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka; Grabowski, Sławomir J.; Malinowska, Katarzyna; Ochocki, Justyn
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1113 - o1115
• a: 8.89 ± 0.001 Å
• b: 10.97 ± 0.002 Å
• c: 17.714 ± 0.001 Å
• α: 90°
• β: 90.41 ± 0.01°
• γ: 90°
• Cell volume: 1727.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes