Information card for entry 2212997

Structure parameters

• Chemical name: 2,4-Bis(4-methoxyphenyl)-3-phenyl-1,3,2,4-thiazadiphosphetidine 2,4-disulfide
• Formula: C20 H19 N O2 P2 S3
• Calculated formula: C20 H19 N O2 P2 S3
• SMILES: N1(P(=S)(SP1(=S)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1
• Title of publication: 2,4-Bis(4-methoxyphenyl)-3-phenyl-1,3,2,4-thiazadiphosphetidine 2,4-disulfide
• Authors of publication: Rothenberger, Alexander; Shi, Weifeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1798 - o1799
• a: 10.406 ± 0.002 Å
• b: 15.8954 ± 0.0017 Å
• c: 13.0056 ± 0.0018 Å
• α: 90°
• β: 97.326 ± 0.013°
• γ: 90°
• Cell volume: 2133.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes