Information card for entry 2225570

Structure parameters

• Chemical name: 12-(4-Methoxyphenyl)-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 H14 N6 O
• Calculated formula: C19 H14 N6 O
• SMILES: O(c1ccc(c2c3c4n(nnn4)cnc3n(c2)c2ccccc2)cc1)C
• Title of publication: 12-(4-Methoxyphenyl)-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: Jotani, Mukesh M.; Shah, Rina D.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o805
• a: 9.3537 ± 0.0007 Å
• b: 23.6045 ± 0.0019 Å
• c: 7.1543 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1579.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes