Information card for entry 7055819

Structure parameters

• Chemical name: 2,3-bis(5-methyl-2-phenylthiazol-4-yl)-1-phenylphosphindole 1-sulfide
• Formula: C36 H28 N3 P S3
• Calculated formula: C36 H28 N3 P S3
• SMILES: S=P1(C(=C(c2ccccc12)c1nc(sc1C)c1ccccc1)c1nc(sc1C)c1ccccc1)c1ccccc1.N#CC
• 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: 10.0101 ± 0.0002 Å
• b: 11.0471 ± 0.0002 Å
• c: 14.5019 ± 0.0003 Å
• α: 86.1262 ± 0.0007°
• β: 83.4645 ± 0.0007°
• γ: 81.545 ± 0.0007°
• Cell volume: 1573.81 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0456
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No