Information card for entry 1514539

Structure parameters

• Formula: C43 H57 N5 Ni
• Calculated formula: C43 H57 N5 Ni
• SMILES: [Ni]1(=C2N(C(=C(C)N2C(C)(C)C)C)CN2C(=C(C)N(C=12)C(C)(C)C)C)=Nc1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C
• Title of publication: Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand
• Authors of publication: Harrold, Nicole D.; Hillhouse, Gregory L.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 4011
• a: 10.911 ± 0.002 Å
• b: 12.339 ± 0.002 Å
• c: 15.869 ± 0.005 Å
• α: 103.994 ± 0.004°
• β: 97.621 ± 0.004°
• γ: 107.921 ± 0.003°
• Cell volume: 1922.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No