Information card for entry 4135065

Structure parameters

• Formula: C36 H40 Cl N2 Ni
• Calculated formula: C36 H40 Cl N2 Ni
• SMILES: [Ni]1([n]2c3c4[n]1c(cc(c4ccc3c(cc2CCCCCC)c1ccccc1)c1ccccc1)CCCCCC)Cl
• Title of publication: Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental Evidence for CO₂ Insertion at Ni(I) Centers.
• Authors of publication: Somerville, Rosie J.; Odena, Carlota; Obst, Marc F.; Hazari, Nilay; Hopmann, Kathrin H.; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 25
• Pages of publication: 10936 - 10941
• a: 9.8891 ± 0.0016 Å
• b: 21.524 ± 0.003 Å
• c: 14.62 ± 0.002 Å
• α: 90°
• β: 103.029 ± 0.005°
• γ: 90°
• Cell volume: 3031.8 ± 0.8 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: 0.0935
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No