Information card for entry 4022525

Structure parameters

• Formula: C9 H11 O2 P S Se
• Calculated formula: C9 H11 O2 P S Se
• SMILES: [Se](P1(=S)OCCCO1)c1ccccc1
• Title of publication: Phosphonyl, Phosphonothioyl, Phosphonodithioyl, and Phosphonotrithioyl Radicals: Generation and Study of Their Addition onto Alkenes
• Authors of publication: Chrystel Lopin; Géraldine Gouhier; Arnaud Gautier; Serge R. Piettre
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9916 - 9923
• a: 9.4802 ± 0.0005 Å
• b: 19.4176 ± 0.0011 Å
• c: 26.1541 ± 0.0016 Å
• α: 90°
• β: 100.369 ± 0.001°
• γ: 90°
• Cell volume: 4735.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No