Information card for entry 7055818

Structure parameters

• Chemical name: 2,3-bis(5-methyl-2-phenylthiazol-4-yl)-1-phenylphosphindole 1-oxide
• Formula: C34 H25 N2 O P S2
• Calculated formula: C34 H25 N2 O P S2
• SMILES: s1c(nc(C2=C(c3ccccc3[P]2(=O)c2ccccc2)c2nc(sc2C)c2ccccc2)c1C)c1ccccc1
• Title of publication: Stereoselective photoreaction in P-stereogenic dithiazolylbenzo[b]phosphole chalcogenides
• Authors of publication: Iijima, Shunsuke; Nakashima, Takuya; Kawai, Tsuyoshi
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10048
• a: 11.4597 ± 0.0002 Å
• b: 29.072 ± 0.0005 Å
• c: 16.6209 ± 0.0003 Å
• α: 90°
• β: 93.7884 ± 0.0007°
• γ: 90°
• Cell volume: 5525.26 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0528
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No