Information card for entry 4068167

Structure parameters

• Formula: C60 H82 N4 Ni2
• Calculated formula: C60 H82 N4 Ni2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1234[CH2]=[CH]51C[Ni]145(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH2]=[CH]31C2
• 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: 19.25 ± 0.003 Å
• b: 12.261 ± 0.0016 Å
• c: 24.132 ± 0.003 Å
• α: 90°
• β: 108.004 ± 0.009°
• γ: 90°
• Cell volume: 5416.8 ± 1.3 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No