Information card for entry 4028900

Structure parameters

• Formula: C12 H12 S6
• Calculated formula: C12 H12 S6
• SMILES: S1C=CSC=CSC=CSC=CSC=CSC=C1
• Title of publication: Molecular Transformations of Unsaturated Thiacrown Ethers
• Authors of publication: Tsuchiya, Takahiro; Okada, Yosuke; Shimizu, Toshio; Hirabayashi, Kazunori; Kamigata, Nobumasa
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 76 - 80
• a: 9.121 Å
• b: 9.651 Å
• c: 18.764 Å
• α: 100.96°
• β: 101.06°
• γ: 100.08°
• Cell volume: 1552.68 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023156
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No