Information card for entry 4315355

Structure parameters

• Chemical name: trans-(methoxycarbonyl)-(nitrato,O)-bis(triphenylphosphine)-palladium(II)
• Formula: C38 H33 N O5 P2 Pd
• Calculated formula: C38 H33 N O5 P2 Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(ON(=O)=O)C(=O)OC
• Title of publication: Catalytic Properties of [Pd(COOMe)nX2-n(PPh3)2] (n= 0, 1, 2; X = Cl, NO2, ONO2, OAc and OTs) in the Oxidative Carbonylation of MeOH
• Authors of publication: Emanuele Amadio; Gianni Cavinato; Alessandro Dolmella; Luigi Toniolo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3721 - 3729
• a: 11.011 ± 0.003 Å
• b: 19.446 ± 0.003 Å
• c: 16.276 ± 0.003 Å
• α: 90°
• β: 91.85 ± 0.03°
• γ: 90°
• Cell volume: 3483.2 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No