Information card for entry 4333008

Structure parameters

• Formula: C34 H32 Cl2 N4 Ni
• Calculated formula: C34 H32 Cl2 N4 Ni
• SMILES: [Ni](Cl)(Cl)(=C1N(c2ccc(cc2)C)C=CN1c1ccc(cc1)C)=C1N(c2ccc(cc2)C)C=CN1c1ccc(cc1)C
• 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: 10.0381 ± 0.0002 Å
• b: 12.4276 ± 0.0003 Å
• c: 13.204 ± 0.0005 Å
• α: 91.5563 ± 0.0012°
• β: 111.478 ± 0.0016°
• γ: 102.877 ± 0.0016°
• Cell volume: 1483.49 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No