Information card for entry 8102458

Structure parameters

• Chemical name: 5-(4-Methoxyphenyl)-4-cyano-1H-1,2,3-triazole
• Formula: C10 H8 N4 O
• Calculated formula: C10 H8 N4 O
• SMILES: c1(c(c2ccc(cc2)OC)[nH]nn1)C#N
• Title of publication: Crystal structure of 5-(4-methoxyphenyl)-4-cyano-1H-1,2,3-triazole, C10H8N4O
• Authors of publication: Zhiyi Cheng; Kuan Lu; Wenjie Li; Feng He
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 507
• a: 5.2065 ± 0.0009 Å
• b: 9.6655 ± 0.0016 Å
• c: 19.067 ± 0.003 Å
• α: 90°
• β: 97.199 ± 0.003°
• γ: 90°
• Cell volume: 952 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No