Information card for entry 8104612

Structure parameters

• Formula: C11 H10.5 N2 O2.5
• Calculated formula: C11 H10.5 N2 O2.5
• Title of publication: The crystal structure of (2-hydroxy-5-methyl-phenyl)-(1H-pyrazol-4-yl)-methanone hemihydrate, C11H10.5N2O2.5
• Authors of publication: Wang, Li-Hua; Tai, Xi-Shi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1377 - 1378
• a: 4.9681 ± 0.0004 Å
• b: 32.634 ± 0.004 Å
• c: 6.2373 ± 0.001 Å
• α: 90°
• β: 96.244 ± 0.01°
• γ: 90°
• Cell volume: 1005.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No