Information card for entry 2220602

Structure parameters

• Chemical name: 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octan-4-ylmethanol 1-sulfide
• Formula: C5 H9 O4 P S
• Calculated formula: C5 H9 O4 P S
• SMILES: S=P12OCC(CO2)(CO1)CO
• Title of publication: 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octan-4-ylmethanol 1-sulfide
• Authors of publication: Yang, Qi; Zhang, Ye-qin; Huang, Jian-qian; Men, Jian; Gao, Guo-wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o141
• a: 11.571 ± 0.003 Å
• b: 9.724 ± 0.003 Å
• c: 7.112 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 800.2 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes