Information card for entry 2226391

Structure parameters

• Chemical name: 8b,8c-Diphenyl-2,6-bis(4-pyridylmethyl)perhydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[<i>def</i>]fluorene-4,8-dithione chloroform solvate
• Formula: C33 H31 Cl3 N8 S2
• Calculated formula: C33 H31 Cl3 N8 S2
• SMILES: C1N2C(=S)N3C4(C2(c2ccccc2)N(CN1Cc1ccncc1)C(=S)N4CN(C3)Cc1ccncc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: 8b,8c-Diphenyl-2,6-bis(4-pyridylmethyl)perhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-4,8-dithione chloroform solvate
• Authors of publication: Deng, Cong; Shu, Wenming; Zhang, Dongxue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1524
• a: 9.5381 ± 0.0006 Å
• b: 12.1712 ± 0.0008 Å
• c: 14.8765 ± 0.0009 Å
• α: 100.978 ± 0.001°
• β: 91.699 ± 0.001°
• γ: 98.5 ± 0.001°
• Cell volume: 1673.81 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes