Information card for entry 4340822

Structure parameters

• Chemical name: 4,5-Bis(4-methoxyphenyl)-[1,3]dithiol-2-one
• Formula: C17 H14 O3 S2
• Calculated formula: C17 H14 O3 S2
• SMILES: S1C(=C(SC1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: A Structural and Spectroscopic Investigation of Octahedral Platinum Bis(dithiolene)phosphine Complexes: Platinum Dithiolene Internal Redox Chemistry Induced by Phosphine Association.
• Authors of publication: Chandrasekaran, P.; Greene, Angelique F.; Lillich, Karen; Capone, Stephen; Mague, Joel T.; DeBeer, Serena; Donahue, James P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9192 - 9205
• a: 5.4968 ± 0.0004 Å
• b: 11.7792 ± 0.0009 Å
• c: 12.5653 ± 0.0009 Å
• α: 113.349 ± 0.001°
• β: 94.108 ± 0.001°
• γ: 94.857 ± 0.001°
• Cell volume: 739.33 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No