Information card for entry 4110160

Structure parameters

• Formula: C44 H48 N4 Ni2 O3
• Calculated formula: C44 H48 N4 Ni2 O3
• SMILES: [Ni]123([Ni]4(=C5N(c6c(cc(cc6C)C)C)C=CN5c5c(C)cc(cc5C)C)(OC24O1)C3=O)=C1N(c2c(C)cc(cc2C)C)C=CN1c1c(C)cc(cc1C)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: 28.1093 ± 0.0017 Å
• b: 17.2503 ± 0.0011 Å
• c: 20.5848 ± 0.0012 Å
• α: 90°
• β: 124.607 ± 0.001°
• γ: 90°
• Cell volume: 8215.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No