Information card for entry 4309893

Structure parameters

• Formula: C54 H54 Cl2 N4 O4 P2 Pd S2
• Calculated formula: C54 H54 Cl2 N4 O4 P2 Pd S2
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1cc(ccc1)NC(=O)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1cc(ccc1)NC(=O)Nc1ccccc1)(Cl)Cl.CS(C)=O.CS(C)=O
• Title of publication: Palladium and Rhodium Ureaphosphine Complexes: Exploring Structural and Catalytic Consequences of Anion Binding
• Authors of publication: Paul A. Duckmanton; Alexander J. Blake; Jason B. Love
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7708 - 7710
• a: 9.8218 ± 0.0003 Å
• b: 32.0317 ± 0.0008 Å
• c: 17.1394 ± 0.0006 Å
• α: 90°
• β: 105.964 ± 0.0011°
• γ: 90°
• Cell volume: 5184.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.125
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No