Information card for entry 4071670

Structure parameters

• Common name: S=P(Pic)Ph2
• Chemical name: Diphenyl-(2-picolyl)phosphane sulfide
• Formula: C18 H16 N P S
• Calculated formula: C18 H16 N P S
• SMILES: c1(ccccc1)P(c1ccccc1)(Cc1ccccn1)=S
• Title of publication: Heteroaromatic Substituted Phosphoranes with Enhanced Hemilabile Character
• Authors of publication: Kling, Christian; Ott, Holger; Schwab, Gerald; Stalke, Dietmar
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5038
• a: 12.4129 ± 0.0007 Å
• b: 7.3039 ± 0.0005 Å
• c: 17.1658 ± 0.0011 Å
• α: 90°
• β: 99.485 ± 0.005°
• γ: 90°
• Cell volume: 1535.02 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No