Information card for entry 2225177

Structure parameters

• Chemical name: 7-(4-Bromophenyl)-9-phenyl-7<i>H</i>-pyrrolo[3,2-<i>e</i>]tetrazolo[1,5-<i>c</i>]pyrimidine
• Formula: C18 H11 Br N6
• Calculated formula: C18 H11 Br N6
• SMILES: Brc1ccc(n2c3ncn4nnnc4c3c(c2)c2ccccc2)cc1
• Title of publication: 7-(4-Bromophenyl)-9-phenyl-7<i>H</i>-pyrrolo[3,2-<i>e</i>]tetrazolo[1,5-<i>c</i>]pyrimidine
• Authors of publication: Jotani, Mukesh M.; Shah, Rina D.; Jasinski, Jerry P.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o574
• a: 12.0173 ± 0.0005 Å
• b: 17.4007 ± 0.0007 Å
• c: 7.4201 ± 0.0004 Å
• α: 90°
• β: 91.004 ± 0.004°
• γ: 90°
• Cell volume: 1551.37 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes