Information card for entry 4023157

Structure parameters

• Formula: C14 H18 O2 S6
• Calculated formula: C14 H18 O2 S6
• SMILES: S1C=CSC=CSC=CSC=CSC=CSC1C(OC)OC
• 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: 11.025 ± 0.003 Å
• b: 11.127 ± 0.002 Å
• c: 18.89 ± 0.004 Å
• α: 97.196 ± 0.012°
• β: 94.448 ± 0.013°
• γ: 118.116 ± 0.008°
• Cell volume: 2002.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0899
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No