Information card for entry 1519815

Structure parameters

• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: c1(c(cccc1)Cn1cncn1)C(=O)O
• Title of publication: 2-(1H-1,2,4-Triazol-1-ylmethyl)benzoic acid
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 366
• a: 20.4199 ± 0.0005 Å
• b: 9.0684 ± 0.0004 Å
• c: 13.7141 ± 0.0003 Å
• α: 90°
• β: 132.07 ± 0.001°
• γ: 90°
• Cell volume: 1885.15 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No