Information card for entry 4034398

Structure parameters

• Formula: C17 H27 P S2 Se
• Calculated formula: C17 H27 P S2 Se
• SMILES: P(=[Se])(C(=S)S[C@@H](c1ccccc1)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of <i>S</i>-Alkyl Phosphinocarbodithioates with Switch between P(III) and P(V) Derivatives.
• Authors of publication: Karpus, Andrii; Daran, Jean-Claude; Poli, Rinaldo; Mazières, Stéphane; Destarac, Mathias A.; Manoury, Eric
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9446 - 9453
• a: 7.6056 ± 0.0003 Å
• b: 11.6865 ± 0.0004 Å
• c: 11.2799 ± 0.0004 Å
• α: 90°
• β: 101.66 ± 0.002°
• γ: 90°
• Cell volume: 981.9 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0675
• 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