Information card for entry 2223959

Structure parameters

• Chemical name: Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate
• Formula: C20 H22 O4 S2
• Calculated formula: C20 H22 O4 S2
• SMILES: S(CCCCSc1c(cccc1)C(=O)OC)c1c(cccc1)C(=O)OC
• Title of publication: Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate
• Authors of publication: Brito, Iván; Cárdenas, Alejandro; Albanez, Joselyn; Bolte, Michael; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2828 - o2829
• a: 7.4027 ± 0.0007 Å
• b: 14.2976 ± 0.0011 Å
• c: 17.7396 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes