Information card for entry 2221984

Structure parameters

• Chemical name: 2,6-Bis(2-hydroxyethyl)-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[<i>def</i>]fluorene-4,8-dithione
• Formula: C24 H28 N6 O2 S2
• Calculated formula: C24 H28 N6 O2 S2
• SMILES: C(CN1CN2C(=S)N3C4(C2(c2ccccc2)N(C1)C(=S)N4CN(C3)CCO)c1ccccc1)O
• Title of publication: 2,6-Bis(2-hydroxyethyl)-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-4,8-dithione
• Authors of publication: Wang, Zihua; Xi, Hailing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1426
• a: 10.8207 ± 0.0003 Å
• b: 11.9259 ± 0.0003 Å
• c: 18.7222 ± 0.0005 Å
• α: 90°
• β: 95.917 ± 0.001°
• γ: 90°
• Cell volume: 2403.16 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes