Information card for entry 2222289

Structure parameters

• Chemical name: 2,6-Bis(2-chloroethyl)-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[<i>def</i>]fluorene-4,8-dithione
• Formula: C24 H26 Cl2 N6 S2
• Calculated formula: C24 H26 Cl2 N6 S2
• SMILES: C(CN1CN2C(=S)N3C4(C2(c2ccccc2)N(C1)C(=S)N4CN(C3)CCCl)c1ccccc1)Cl
• Title of publication: 2,6-Bis(2-chloroethyl)-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-4,8-dithione
• Authors of publication: Wu, Yandong; Sun, Yichong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1715
• a: 8.7566 ± 0.0002 Å
• b: 14.0877 ± 0.0003 Å
• c: 20.8575 ± 0.0005 Å
• α: 90°
• β: 99.525 ± 0.001°
• γ: 90°
• Cell volume: 2537.52 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes