Information card for entry 1506095

Structure parameters

• Chemical name: 4-Phenyl-2H-[1,2,3]triazole
• Formula: C8 H7 N3
• Calculated formula: C8 H7 N3
• SMILES: n1[nH]nc(c1)c1ccccc1
• Title of publication: [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles.
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3283 - 3285
• a: 17.0442 ± 0.0016 Å
• b: 5.7349 ± 0.0005 Å
• c: 7.3883 ± 0.0007 Å
• α: 90°
• β: 95.037 ± 0.002°
• γ: 90°
• Cell volume: 719.39 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No