Information card for entry 2017474

Structure parameters

• Chemical name: 5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde hemihydrate
• Formula: C11 H12 N3 O1.5
• Calculated formula: C11 H12 N3 O1.5
• SMILES: n1(nc(c(c1N)C=O)C)c1ccccc1.O
• Title of publication: 5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde hemihydrate: a polarized electronic structure within hydrogen-bonded sheets of <i>R</i>~10~^8^(34) rings
• Authors of publication: Quiroga, Jairo; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o47 - o49
• a: 10.8346 ± 0.0014 Å
• b: 7.4952 ± 0.0009 Å
• c: 24.621 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes