Information card for entry 4106937

Structure parameters

• Formula: C40 H39 Cl2 N O P2 S2
• Calculated formula: C40 H39 Cl2 N O P2 S2
• SMILES: S=P([C@H]1CCC[C@H]2[C@@H]1c1cc(cc(P(=S)(c3ccccc3)c3ccccc3)c1N2C(=O)C)C)(c1ccccc1)c1ccccc1.C(Cl)Cl.S=P([C@@H]1CCC[C@@H]2[C@H]1c1cc(cc(P(=S)(c3ccccc3)c3ccccc3)c1N2C(=O)C)C)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: One Product, Two Pathways: Initially Divergent Radical Reactions Reconverge To Form a Single Product in High Yield
• Authors of publication: Achim Bruch; Roland Fröhlich; Stefan Grimme; Armido Studer; Dennis P. Curran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16270 - 16276
• a: 16.6758 ± 0.0006 Å
• b: 14.9777 ± 0.0004 Å
• c: 15.2925 ± 0.0004 Å
• α: 90°
• β: 98.774 ± 0.002°
• γ: 90°
• Cell volume: 3774.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No