Information card for entry 2226554

Structure parameters

• Chemical name: Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanediyl)]dibenzoate
• Formula: C18 H18 O4 S2
• Calculated formula: C18 H18 O4 S2
• SMILES: COC(=O)c1ccccc1SCCSc1ccccc1C(=O)OC
• Title of publication: Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanediyl)]dibenzoate
• Authors of publication: Hu, Xiaoming; Yu, Jianghua; Yuan, Limin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1675
• a: 15.077 ± 0.003 Å
• b: 5.3913 ± 0.001 Å
• c: 12.495 ± 0.002 Å
• α: 90°
• β: 120.662 ± 0.002°
• γ: 90°
• Cell volume: 873.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes