Information card for entry 2205894

Structure parameters

• Chemical name: 1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one hemihydrate
• Formula: C11 H12 N3 O1.5
• Calculated formula: C11 H12 N3 O1.5
• SMILES: n1(cncn1)CCC(=O)c1ccccc1.O
• Title of publication: 1-Phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one hemihydrate
• Authors of publication: Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang; Hong Xu; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1641 - o1642
• a: 25.429 ± 0.009 Å
• b: 8.209 ± 0.005 Å
• c: 10.502 ± 0.006 Å
• α: 90°
• β: 95.595 ± 0.009°
• γ: 90°
• Cell volume: 2182 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes