Information card for entry 2011981

Structure parameters

• Chemical name: Diphenyldithiophosphinato-tetracarbonylrhenium(I)
• Formula: C16 H10 O4 P Re S2
• Calculated formula: C16 H10 O4 P Re S2
• SMILES: [Re]1(SP(=[S]1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Tetracarbonyl(diphenyldithiophosphinato-<i>S</i>,<i>S</i>')rhenium(I)
• Authors of publication: García Fontán, Soledad; Lamas Castro, Elvira; Rodríguez Seoane, Pilar; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 532 - 533
• a: 16.116 ± 0.0001 Å
• b: 12.8286 ± 0.0002 Å
• c: 17.593 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3637.28 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes