Information card for entry 1553120

Structure parameters

• Formula: C28 H26 Cl P S
• Calculated formula: C28 H26 Cl P S
• SMILES: c1(ccccc1)P(c1ccccc1)c1ccccc1c1c(cccc1SC(C)(C)C)Cl
• Title of publication: Atroposelective synthesis of axially chiral P,S-ligands based on arynes
• Authors of publication: Berthelot-Bréhier, Anaïs; Panossian, Armen; Colobert, Françoise; Leroux, Frédéric R.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 634
• a: 9.4309 ± 0.0003 Å
• b: 13.5255 ± 0.0004 Å
• c: 19.3191 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2464.3 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No