Information card for entry 7103959

Structure parameters

• Chemical name: 2-chloro-3,3-diphenyl-3-thioxo-1-(2,4,6-tri-t-butylphenyl)-1,3-diphosphapropene
• Formula: C31 H39 Cl P2 S
• Calculated formula: C31 H39 Cl P2 S
• SMILES: ClC(=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)P(=S)(c1ccccc1)c1ccccc1
• Title of publication: Preparation, structure, and some coordination properties of 2-chloro-3,3-diphenyl-3-thioxo-1-(2,4,6-tri-t-butylphenyl)-1,3-diphosphapropene
• Authors of publication: Ito, Shigekazu; Liang, Hongze; Yoshifuji, Masaaki
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 398 - 399
• a: 16.294 ± 0.002 Å
• b: 11.48 ± 0.004 Å
• c: 17.142 ± 0.003 Å
• α: 90°
• β: 105.38 ± 0.01°
• γ: 90°
• Cell volume: 3091 ± 1 ų
• Cell temperature: 288.2 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 significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No