Information card for entry 2201074

Structure parameters

• Chemical name: 5,7-diphenyltetrazolo [1,5-a]pyridine-8-carbonitrile
• Formula: C18 H11 N5
• Calculated formula: C18 H11 N5
• SMILES: n12nnnc1c(c(cc2c1ccccc1)c1ccccc1)C#N
• Title of publication: 5,7-Diphenyltetrazolo[1,5-<i>a</i>]pyridine-8-carbonitrile
• Authors of publication: Patel, Urmila H.; Dave, Chaitanya G.; Jotani, Mukesh M.; Shah, Hetal C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o431 - o432
• a: 13.3861 ± 0.001 Å
• b: 7.522 ± 0.002 Å
• c: 15.109 ± 0.003 Å
• α: 90°
• β: 102.12 ± 0.02°
• γ: 90°
• Cell volume: 1487.4 ± 0.5 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: 0.119
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes