Information card for entry 2214018

Structure parameters

• Chemical name: 1-(3,4-Dichlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Formula: C11 H9 Cl2 N3 O
• Calculated formula: C11 H9 Cl2 N3 O
• SMILES: Clc1ccc(cc1Cl)C(=O)CCn1ncnc1
• Title of publication: 1-(3,4-Dichlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Tong-De Li; Na-Na Tian; Sai Bi; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3063 - o3063
• a: 6.8296 ± 0.001 Å
• b: 7.1403 ± 0.0011 Å
• c: 12.3933 ± 0.0019 Å
• α: 80.83 ± 0.002°
• β: 78.724 ± 0.002°
• γ: 75.612 ± 0.002°
• Cell volume: 570.19 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.664
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes