Information card for entry 4036808

Structure parameters

• Formula: C30 H30 O2 P2 S6
• Calculated formula: C30 H30 O2 P2 S6
• SMILES: S1P(SCc2ccccc2CSP(SCc2ccccc2C1)(=S)c1ccc(OC)cc1)(=S)c1ccc(OC)cc1
• 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: 8.3619 ± 0.0013 Å
• b: 16.044 ± 0.003 Å
• c: 24.922 ± 0.004 Å
• α: 93.773 ± 0.014°
• β: 99.581 ± 0.012°
• γ: 102.67 ± 0.012°
• Cell volume: 3198.3 ± 1 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.1595
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2399
• Weighted residual factors for all reflections included in the refinement: 0.3003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No