Information card for entry 4349147

Structure parameters

• Formula: C16 H18 N P S2
• Calculated formula: C16 H18 N P S2
• SMILES: S=C(P(=S)(c1ccccc1)c1ccccc1)NC(C)C
• Title of publication: Potassium-Mediated Hydrophosphorylation of Heterocumulenes with Diarylphosphane Oxide and Sulfide.
• Authors of publication: Härling, Stephan M; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10741 - 10750
• a: 8.6631 ± 0.0002 Å
• b: 9.192 ± 0.0003 Å
• c: 11.6161 ± 0.0003 Å
• α: 88.086 ± 0.002°
• β: 79.252 ± 0.002°
• γ: 63.059 ± 0.001°
• Cell volume: 808.77 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No