Information card for entry 2232625

Structure parameters

• Chemical name: 5-(2,4-Dichlorophenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C12 H10 Cl2 N2 O2
• Calculated formula: C12 H10 Cl2 N2 O2
• SMILES: Clc1ccc(Oc2n(nc(c2C=O)C)C)c(Cl)c1
• Title of publication: 5-(2,4-Dichlorophenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Shen, Yong-Jun; Xu, Mei; Fan, Chong-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3194
• a: 8.018 ± 0.003 Å
• b: 8.505 ± 0.003 Å
• c: 10.365 ± 0.005 Å
• α: 74.56 ± 0.02°
• β: 83.96 ± 0.03°
• γ: 67.3 ± 0.02°
• Cell volume: 628.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes