Information card for entry 4031760

Structure parameters

• Formula: C27.5 H22 Cl N O P S
• Calculated formula: C27.5 H21 Cl N O P S
• SMILES: P(=S)(c1c2c(c(=O)[nH]c1c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.ClCCl
• 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: 13.236 ± 0.003 Å
• b: 19.919 ± 0.004 Å
• c: 34.94 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9212 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No