Information card for entry 2216906

Structure parameters

• Chemical name: 13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>- 5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene- 6,13-dione methanol hemisolvate
• Formula: C30.5 H26 N6 O2.5
• Calculated formula: C30.5 H26 N6 O2.5
• SMILES: O=C1N2Cc3ccccc3CN3[C@@]2([C@]2(N1Cc1ccccc1CN2C3=O)c1ccccn1)c1ccccn1.CO
• Title of publication: 13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-6,13-dione methanol hemisolvate
• Authors of publication: Lin Li; Zhi-Guo Wang; Yu-Zhou Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o140 - o140
• a: 15.0063 ± 0.001 Å
• b: 20.5919 ± 0.0013 Å
• c: 18.0864 ± 0.0012 Å
• α: 90°
• β: 113.405 ± 0.001°
• γ: 90°
• Cell volume: 5129 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes