Information card for entry 4333007

Structure parameters

• Formula: C14 H25 Cl N2 Ni
• Calculated formula: C14 H25 Cl N2 Ni
• SMILES: [Ni]12(Cl)(=C3N(C(C)(C)C)C=CN3C(C)(C)C)[CH2]=[CH]1C2
• Title of publication: Steric Effects in the Aerobic Oxidation of π-Allylnickel(II) Complexes withN-Heterocyclic Carbenes
• Authors of publication: Dible, Benjamin R.; Sigman, Matthew S.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8430 - 8441
• a: 10.9968 ± 0.0003 Å
• b: 9.6424 ± 0.0003 Å
• c: 14.3616 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.84 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No