Information card for entry 2222287

Structure parameters

• Chemical name: 4,6,7,9,10,12-Hexahydro-1,3- dithiolo[4,5-<i>f</i>][1,4,9]oxadithiacycloundecine-2-thione
• Formula: C9 H12 O S5
• Calculated formula: C9 H12 O S5
• SMILES: C1(=S)SC2=C(CSCCOCCSC2)S1
• Title of publication: 4,6,7,9,10,12-Hexahydro-1,3-dithiolo[4,5-<i>f</i>][1,4,9]oxadithiacycloundecine-2-thione
• Authors of publication: Hou, Rui-Bin; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1710
• a: 8.3425 ± 0.0017 Å
• b: 8.9611 ± 0.0018 Å
• c: 9.82 ± 0.002 Å
• α: 98.1 ± 0.03°
• β: 106.58 ± 0.03°
• γ: 112.74 ± 0.03°
• Cell volume: 622.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes