Information card for entry 7107444

Structure parameters

• Chemical name: 5-Phenyl-2-p-tolyl-2H-tetrazole
• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: n1nn(nc1c1ccccc1)c1ccc(cc1)C
• Title of publication: Efficient synthesis of 2,5-disubstituted tetrazoles via the Cu2O-catalyzed aerobic oxidative direct cross-coupling of N-H free tetrazoles with boronic acids
• Authors of publication: Fushe Han; Yu Li; Lianxun Gao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2719
• a: 11.0155 ± 0.0011 Å
• b: 11.3718 ± 0.0011 Å
• c: 9.8061 ± 0.001 Å
• α: 90°
• β: 91.6242 ± 0.0018°
• γ: 90°
• Cell volume: 1227.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No