Information card for entry 4347306

Structure parameters

• Formula: C45 H44 O P2 Pd
• Calculated formula: C45 H44 O P2 Pd
• SMILES: [Pd]1([P](c2ccccc2c2ccccc2)(C)C)([P](c2c(cccc2)c2ccccc2)(C)C)[CH](=[CH]1C(=O)/C=C/c1ccccc1)c1ccccc1
• Title of publication: Steric and Electronic Influences of Buchwald-Type Alkyl-JohnPhos Ligands.
• Authors of publication: Kendall, Alexander J.; Zakharov, Lev N.; Tyler, David R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3079 - 3090
• a: 11.118 ± 0.0006 Å
• b: 11.4477 ± 0.0006 Å
• c: 15.4317 ± 0.0009 Å
• α: 81.426 ± 0.002°
• β: 78.935 ± 0.002°
• γ: 79.538 ± 0.002°
• Cell volume: 1882.2 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No