Information card for entry 2225296

Structure parameters

• Chemical name: 7-(4-Chlorophenyl)-9-phenyl-7<i>H</i>-pyrrolo[3,2-<i>e</i>]tetrazolo[1,5-<i>c</i>]pyrimidine
• Formula: C18 H11 Cl N6
• Calculated formula: C18 H11 Cl N6
• SMILES: Clc1ccc(n2c3ncn4nnnc4c3c(c2)c2ccccc2)cc1
• Title of publication: 7-(4-Chlorophenyl)-9-phenyl-7<i>H</i>-pyrrolo[3,2-<i>e</i>]tetrazolo[1,5-<i>c</i>]pyrimidine
• Authors of publication: Shah, Rina D.; Jotani, Mukesh M.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o601 - o602
• a: 11.8335 ± 0.0003 Å
• b: 17.42 ± 0.0005 Å
• c: 7.4094 ± 0.0002 Å
• α: 90°
• β: 91.129 ± 0.001°
• γ: 90°
• Cell volume: 1527.07 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes