Information card for entry 1514540

Structure parameters

• Formula: C56 H77 N5 Ni
• Calculated formula: C56 H77 N5 Ni
• SMILES: [Ni]1(=Nc2c(c3c(cccc3C(C)C)C(C)C)cccc2c2c(C(C)C)cccc2C(C)C)=C2N(C(C)(C)C)C(=C(N2CN2C=1N(C(=C2C)C)C(C)(C)C)C)C.c1(ccccc1)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: 13.207 ± 0.001 Å
• b: 17.694 ± 0.0014 Å
• c: 21.9242 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5123.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No