Information card for entry 4023154

Structure parameters

• Formula: C10 H10 O S5
• Calculated formula: C10 H10 O S5
• SMILES: S1(C=CSC=CSC=CSC=CSC=C1)=O
• Title of publication: Molecular Transformations of Unsaturated Thiacrown Ethers
• Authors of publication: Takahiro Tsuchiya; Yosuke Okada; Toshio Shimizu; Kazunori Hirabayashi; Nobumasa Kamigata
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 76 - 80
• a: 7.196 ± 0.002 Å
• b: 18.705 ± 0.003 Å
• c: 10.344 ± 0.002 Å
• α: 90°
• β: 108.95 ± 0.017°
• γ: 90°
• Cell volume: 1316.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No