Information card for entry 4031761

Structure parameters

• Formula: C27 H20 N O P S
• Calculated formula: C27 H20 N O P S
• SMILES: P(=S)(c1[nH]c(=O)c2ccccc2c1c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Rhodium(III)-Catalyzed C-H Activation and Annulation with 1-Alkynylphosphine Sulfides: A Mild and Regioselective Access for the Synthesis of Bulky Phosphine Ligands.
• Authors of publication: Li, Bin; Yang, Jie; Xu, Hong; Song, Haibin; Wang, Baiquan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12397 - 12409
• a: 9.948 ± 0.002 Å
• b: 12.78 ± 0.003 Å
• c: 18.432 ± 0.004 Å
• α: 103.49 ± 0.03°
• β: 95.86 ± 0.03°
• γ: 108.52 ± 0.03°
• Cell volume: 2120.9 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No