Information card for entry 2229254

Structure parameters

• Chemical name: 2-(4-Methoxyphenyl)-4<i>H</i>-1,3,2-benzoxathiaphosphinine 2-sulfide
• Formula: C14 H13 O2 P S2
• Calculated formula: C14 H13 O2 P S2
• SMILES: O1P(SCc2c1cccc2)(=S)c1ccc(cc1)OC
• Title of publication: 2-(4-Methoxyphenyl)-4<i>H</i>-1,3,2-benzoxathiaphosphinine 2-sulfide
• Authors of publication: Osyanin, Vitaly A.; Ivleva, Elena A.; Rybakov, Victor B.; Klimochkin, Yurij N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o388 - o389
• a: 10.0548 ± 0.0005 Å
• b: 10.0804 ± 0.0005 Å
• c: 14.8913 ± 0.0007 Å
• α: 94.322 ± 0.004°
• β: 91.121 ± 0.004°
• γ: 111.675 ± 0.004°
• Cell volume: 1396.79 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes