Information card for entry 1519874

Structure parameters

• Chemical name: [2-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]methanol
• Formula: C10 H11 N3 O
• Calculated formula: C10 H11 N3 O
• SMILES: c1nn(cn1)Cc1c(cccc1)CO
• Title of publication: [2-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]methanol
• Authors of publication: Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 282
• a: 12.7013 ± 0.0004 Å
• b: 16.5159 ± 0.0006 Å
• c: 4.3164 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 905.47 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No