Information card for entry 1543490

Structure parameters

• Common name: 124-thiodiphospholide
• Chemical name: sodium(1-thio-2,4-diphosphol-5-mesitoyl-3-olate)
• Formula: C38 H62 Na2 O10 P4 S2
• Calculated formula: C37.9936 H61.984 Na2 O9.9968 P4 S2
• SMILES: [Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C(=PS1)P=C1c1c(cc(cc1C)C)C)[Na]12([O](C)CC[O]1C)([O](C)CC[O]2C)[O]3C(=PS1)P=C1c1c(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: 9.4422 ± 0.0004 Å
• b: 10.657 ± 0.0004 Å
• c: 24.5794 ± 0.001 Å
• α: 90°
• β: 100.252 ± 0.0007°
• γ: 90°
• Cell volume: 2433.83 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No