Information card for entry 4110159

Structure parameters

• Formula: C56 H72 N4 Ni2 O3
• Calculated formula: C56 H72 N4 Ni2 O3
• SMILES: [Ni]123([Ni]4(C1=O)(C2(O4)O3)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
• Title of publication: Generation of a Doubly Bridging CO2 Ligand and Deoxygenation of CO2 by an (NHC)Ni(0) Complex
• Authors of publication: Chang Hoon Lee; David S. Laitar; Peter Mueller; Joseph P. Sadighi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13802 - 13803
• a: 13.154 ± 0.003 Å
• b: 14.404 ± 0.003 Å
• c: 27.869 ± 0.005 Å
• α: 90°
• β: 92.47 ± 0.003°
• γ: 90°
• Cell volume: 5275.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No