Information card for entry 7027213

Structure parameters

• Formula: C36 H30 Cl N2 O2 P2 Pd
• Calculated formula: C36 H31 Cl N2 O2 P2 Pd
• SMILES: [Pd](Cl)([P](c1ncccc1)(c1ccccc1)c1ccccc1)([P](c1ncccc1)(c1ccccc1)c1ccccc1)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: 18.084 ± 0.009 Å
• b: 15.609 ± 0.008 Å
• c: 24.354 ± 0.002 Å
• α: 90°
• β: 110.63 ± 0.01°
• γ: 90°
• Cell volume: 6434 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No