Information card for entry 1511982

Structure parameters

• Formula: C48 H43 Cl O8 P2 Pd
• Calculated formula: C48 H43 Cl O8 P2 Pd
• SMILES: [Pd](C(=C(/C(=C/C(=O)OC)C(=O)OC)C(=O)OC)\C(=O)OC)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: On the chemical shifts of agostic protons.
• Authors of publication: Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 20
• Pages of publication: 4304 - 4315
• a: 12.6057 ± 0.0004 Å
• b: 13.8157 ± 0.0004 Å
• c: 25.128 ± 0.0008 Å
• α: 90°
• β: 99.242 ± 0.002°
• γ: 90°
• Cell volume: 4319.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No