Information card for entry 2214571

Structure parameters

• Chemical name: 6,6-Dibenzyltetrazolo[1,5-<i>a</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione
• Formula: C18 H15 N5 O2
• Calculated formula: C18 H15 N5 O2
• SMILES: O=C1Nc2nnnn2C(=O)C1(Cc1ccccc1)Cc1ccccc1
• Title of publication: 6,6-Dibenzyltetrazolo[1,5-<i>a</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione
• Authors of publication: Baruah, Pranjal K.; Gonnade, Rajesh G.; Sanjayan, Gangadhar J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3550 - o3550
• a: 8.6247 ± 0.0013 Å
• b: 16.777 ± 0.003 Å
• c: 22.95 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3320.8 ± 1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes