Information card for entry 4036804

Structure parameters

• Formula: C25 H28 O2 P2 S6
• Calculated formula: C25 H28 O2 P2 S6
• SMILES: C1c2ccc(CS[P@@+](c3ccc(OC)cc3)(SCCCS[P@@+](c3ccc(OC)cc3)(S1)=S)=S)cc2
• Title of publication: One-Pot Three-Component Condensation Synthesis and Structural Features of Organophosphorus-Sulfur Macrocycles.
• Authors of publication: Hua, Guoxiong; Du, Junyi; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4210 - 4225
• a: 34.2 ± 0.2 Å
• b: 11.86 ± 0.08 Å
• c: 6.9 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2799 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No