Information card for entry 2228371

Structure parameters

• Chemical name: 12-(4-Chlorophenyl)-7-methyl-10-phenyl- 3,4,5,6,8,10-hexaazatricyclo[7.3.0.0^2,6^]dodeca-1(9),2,4,7,11-pentaene
• Formula: C19 H13 Cl N6
• Calculated formula: C19 H13 Cl N6
• SMILES: Clc1ccc(c2c3c(n(c2)c2ccccc2)nc(n2nnnc32)C)cc1
• Title of publication: 12-(4-Chlorophenyl)-7-methyl-10-phenyl-3,4,5,6,8,10-hexaazatricyclo[7.3.0.0^2,6^]dodeca-1(9),2,4,7,11-pentaene
• Authors of publication: Shah, Rina D.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3305
• a: 6.9459 ± 0.0005 Å
• b: 9.701 ± 0.0008 Å
• c: 24.0382 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes