Information card for entry 1543491

Structure parameters

• Chemical name: 1-thio-2,4-diphospholo-5-mesityl-3-mesitoylester
• Formula: C21 H22 O2 P2 S
• Calculated formula: C21 H22 O2 P2 S
• SMILES: p1c(spc1OC(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: The reactivity of acyl chlorides towards sodium phosphaethynolate, Na(OCP): a mechanistic case study
• Authors of publication: Heift, Dominikus; Benkő, Zoltán; Suter, Riccardo; Verel, René; Grützmacher, Hansjörg
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6125
• a: 7.1716 ± 0.0004 Å
• b: 8.4029 ± 0.0007 Å
• c: 17.181 ± 0.002 Å
• α: 80.076 ± 0.009°
• β: 88.792 ± 0.008°
• γ: 86.067 ± 0.006°
• Cell volume: 1017.43 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0929
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No