Information card for entry 2230774

Structure parameters

• Chemical name: (6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene- 2,3,5,6,6a,7,11,11a,11b,11c-decahydro- 3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium chloride hemihydrate
• Formula: C15 H24 Cl N2 O0.5 S
• Calculated formula: C15 H24 Cl N2 O0.5 S
• Title of publication: (6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium chloride hemihydrate
• Authors of publication: Wang, Liang; Zhang, Chun-Mei; Guo, Jun-Xiang; Wu, Qiu-Ye; Hu, Hong-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1743 - o1744
• a: 7.793 ± 0.005 Å
• b: 7.793 ± 0.005 Å
• c: 52.59 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3194 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes