Information card for entry 4120806

Structure parameters

• Formula: C44 H56 N4 Ni
• Calculated formula: C44 H56 N4 Ni
• SMILES: [Ni](=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N-Heterocyclic Carbenes
• Authors of publication: Rebecca C. Poulten; Michael J. Page; Andrés G. Algarra; Jennifer J. Le Roy; Isidoro López; Emma Carter; Antoni Llobet; Stuart A. Macgregor; Mary F. Mahon; Damien M. Murphy; Muralee Murugesu; Michael K. Whittlesey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13640 - 13643
• a: 10.369 ± 0.0002 Å
• b: 21.218 ± 0.0005 Å
• c: 17.609 ± 0.0005 Å
• α: 90°
• β: 93.369 ± 0.001°
• γ: 90°
• Cell volume: 3867.45 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No