Information card for entry 4308056

Structure parameters

• Formula: C23 H21 O2 P S4
• Calculated formula: C23 H21 O2 P S4
• SMILES: S1C(=C(SP1(SCc1ccccc1)=S)c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 7.1334 ± 0.0007 Å
• b: 14.442 ± 0.0014 Å
• c: 11.2896 ± 0.0011 Å
• α: 90°
• β: 103.833 ± 0.001°
• γ: 90°
• Cell volume: 1129.33 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No