Information card for entry 4068168

Structure parameters

• Formula: C61 H82 N4 O2 Pd2
• Calculated formula: C61 H82 N4 O2 Pd2
• SMILES: [Pd]123([Pd]4([O]=C(O1)CC=C)(C[CH]34C2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Mechanistic Studies of the Insertion of CO2into Palladium(I) Bridging Allyl Dimers
• Authors of publication: Hruszkewycz, Damian P.; Wu, Jianguo; Green, Jennifer C.; Hazari, Nilay; Schmeier, Timothy J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 470
• a: 14.1732 ± 0.0007 Å
• b: 18.3186 ± 0.0007 Å
• c: 22.7582 ± 0.0016 Å
• α: 90°
• β: 106.101 ± 0.008°
• γ: 90°
• Cell volume: 5677 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No