Information card for entry 2232284

Structure parameters

• Chemical name: [1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate
• Formula: C9 H9 Cl N3 O1.5
• Calculated formula: C9 H9 Cl N3 O1.5
• SMILES: Clc1cccc(n2nnc(c2)CO)c1.O
• Title of publication: [1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate
• Authors of publication: Boechat, Nübia; de Ferreira, Maria; Bastos, Monica M.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2934 - o2935
• a: 6.0078 ± 0.0004 Å
• b: 7.4897 ± 0.0004 Å
• c: 22.3145 ± 0.0015 Å
• α: 88.818 ± 0.004°
• β: 89.901 ± 0.002°
• γ: 80.493 ± 0.004°
• Cell volume: 990.07 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes