Information card for entry 4308055

Structure parameters

• Formula: C17 H17 O2 P S4
• Calculated formula: C17 H17 O2 P S4
• SMILES: S1P(SC(=C1c1ccc(OC)cc1)c1ccc(OC)cc1)(SC)=S
• Title of publication: Preparation and Isolation of Dithiolene Thiophosphoryl Molecules as Stable, Protected Forms of Dithiolene Ligands
• Authors of publication: Kuppuswamy Arumugam; James E. Bollinger; Mark Fink; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3283 - 3288
• a: 5.8333 ± 0.0008 Å
• b: 16.246 ± 0.002 Å
• c: 19.129 ± 0.003 Å
• α: 90°
• β: 92.991 ± 0.002°
• γ: 90°
• Cell volume: 1810.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No