Information card for entry 4113400

Structure parameters

• Formula: C30 H41 Cl N2 Ni
• Calculated formula: C30 H41 Cl N2 Ni
• SMILES: [Ni]12(Cl)(=C3N(c4c(cccc4C(C)C)C(C)C)C=CN3c3c(cccc3C(C)C)C(C)C)[CH2]=[CH]1C2
• Title of publication: Unusual Reactivity of Molecular Oxygen with π-Allylnickel(N-heterocyclic carbene) Chloride Complexes
• Authors of publication: Benjamin R. Dible; Matthew S. Sigman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 872 - 873
• a: 12.4456 ± 0.0002 Å
• b: 14.6922 ± 0.0002 Å
• c: 16.5225 ± 0.0003 Å
• α: 90°
• β: 103.775 ± 0.0006°
• γ: 90°
• Cell volume: 2934.3 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0508
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No