Information card for entry 2101551

Structure parameters

• Chemical name: 3{5}-(3',4'-dimethoxyphenyl)pyrazole hemihydrate (IV.1/2H2O)
• Formula: C11 H13 N2 O2.5
• Calculated formula: C11 H13 N2 O2.5
• Title of publication: Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles
• Authors of publication: Halcrow, M. A.; Powell, H. R.; Duer, M. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 746 - 752
• a: 30.524 ± 0.003 Å
• b: 8.9917 ± 0.0012 Å
• c: 8.1542 ± 0.0009 Å
• α: 90°
• β: 101.057 ± 0.008°
• γ: 90°
• Cell volume: 2196.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.1058
• Goodness-of-fit parameter for all reflections: 0.887
• Goodness-of-fit parameter for significantly intense reflections: 0.893
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No