Information card for entry 4113441

Structure parameters

• Formula: C42 H46 B O P3 Pd
• Calculated formula: C42 H46 B O P3 Pd
• SMILES: [Pd]1([P]([C@H]([C@@H]([P]1(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1)([P@@]([BH3])(c1ccccc1)C)c1c(cccc1)OC
• Title of publication: Stereochemistry of Palladium-Mediated Synthesis of PAMP-BH3: Retention of Configuration at P in Formation of Pd-P and P-C Bonds
• Authors of publication: Jillian R. Moncarz; Tim J. Brunker; David S. Glueck; Roger D. Sommer; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1180 - 1181
• a: 9.9565 ± 0.0007 Å
• b: 17.8335 ± 0.0013 Å
• c: 11.1574 ± 0.0007 Å
• α: 90°
• β: 91.672 ± 0.001°
• γ: 90°
• Cell volume: 1980.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No