Information card for entry 7027212

Structure parameters

• Formula: C38 H34 N2 O4 P2 Pd
• Calculated formula: C38 H34 N2 O4 P2 Pd
• SMILES: [Pd]([P](c1ncccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ncccc1)(OC(=O)C)C(=O)OC
• Title of publication: Comments on the catalytic alkoxycarbonylation of alkynes
• Authors of publication: Dervisi, Athanasia; Edwards, Peter G.; Newman, Paul D.; Tooze, Robert P.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1113
• a: 9.4901 ± 0.0019 Å
• b: 10.4479 ± 0.0016 Å
• c: 18.623 ± 0.0013 Å
• α: 74.544 ± 0.009°
• β: 79.718 ± 0.006°
• γ: 80.364 ± 0.009°
• Cell volume: 1737.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No