Information card for entry 4086800

Structure parameters

• Formula: C14 H22 Cl P S
• Calculated formula: C14 H22 Cl P S
• SMILES: P(=S)(Cl)(C(CCC(C)C)(C)C)c1ccccc1
• Title of publication: Reactivity Studies of [(thf)2Mg{μ-C(CH3)2C2H4C(CH3)2}]2: Scrambling Reactions and Diverse Reactions with Dichlorophenylphosphane
• Authors of publication: Fischer, Reinald; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3861
• a: 11.8438 ± 0.0003 Å
• b: 11.954 ± 0.0003 Å
• c: 10.761 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1523.55 ± 0.07 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No