Information card for entry 2219912

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-3<i>H</i>-spiro[2-benzothiophene-1,9'-xanthene]-3-thione
• Formula: C28 H30 N2 O S2
• Calculated formula: C28 H30 N2 O S2
• SMILES: S1C2(c3c(Oc4c2ccc(N(CC)CC)c4)cc(N(CC)CC)cc3)c2ccccc2C1=S
• Title of publication: 3',6'-Bis(diethylamino)-3<i>H</i>-spiro[2-benzothiophene-1,9'-xanthene]-3-thione
• Authors of publication: Su, Bing-Yuan; Zhan, Xin-Qi; Guo, Jian-Nan; Zhou, Yue-Feng; Zheng, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2068
• a: 12.181 ± 0.004 Å
• b: 13.455 ± 0.005 Å
• c: 15.254 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2500.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes