Information card for entry 4129575

Structure parameters

• Common name: Ni(Itol)(MMA)2
• Formula: C27 H32 N2 Ni O4
• Calculated formula: C27 H32 N2 Ni O4
• SMILES: [Ni]12(=C3N(C=CN3c3ccc(cc3)C)c3ccc(cc3)C)([CH2]=[C]1(C)C(=O)OC)[C](C)(C(=O)OC)=[CH2]2
• Title of publication: Deoxygenative C-C Bond-Forming Processes via a Net Four-Electron Reductive Coupling.
• Authors of publication: Todd, David P.; Thompson, Benjamin B.; Nett, Alex J.; Montgomery, John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12788 - 12791
• a: 9.7265 ± 0.0002 Å
• b: 10.4299 ± 0.0002 Å
• c: 13.3343 ± 0.0009 Å
• α: 86.764 ± 0.006°
• β: 83.136 ± 0.006°
• γ: 89.251 ± 0.006°
• Cell volume: 1340.85 ± 0.1 ų
• Cell temperature: 358 ± 2 K
• Ambient diffraction temperature: 358 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No