Information card for entry 2239009

Structure parameters

• Chemical name: 2,2'-(1,4-Phenylene)bis(propane-2,2-diyl) bis(benzodithioate)
• Formula: C26 H26 S4
• Calculated formula: C26 H26 S4
• SMILES: S=C(c1ccccc1)SC(c1ccc(cc1)C(SC(=S)c1ccccc1)(C)C)(C)C
• Title of publication: 2,2'-(1,4-Phenylene)bis(propane-2,2-diyl) bis(benzodithioate)
• Authors of publication: Moreno-Fuquen, Rodolfo; Grande, Carlos; Advincula, Rigoberto C.; Tenorio, Juan C.; Ellena, Javier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o117
• a: 8.6981 ± 0.0006 Å
• b: 11.7074 ± 0.0007 Å
• c: 12.5612 ± 0.0006 Å
• α: 90°
• β: 107.626 ± 0.004°
• γ: 90°
• Cell volume: 1219.08 ± 0.13 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes