Information card for entry 4074119

Structure parameters

• Chemical name: Bis-{1-methyl-3-isopropyl-imidazol-2-ylidene}(h2-diphenyl acethylene)nickel(0)
• Formula: C28 H34 N4 Ni
• Calculated formula: C28 H34 N4 Ni
• SMILES: [Ni]1(=C2N(C=CN2C(C)C)C)(=C2N(C=CN2C(C)C)C)C(=C1c1ccccc1)c1ccccc1
• Title of publication: Nickel(0) Complexes of N-Alkyl-Substituted N-Heterocyclic Carbenes and Their Use in the Catalytic Carbon−Carbon Bond Activation of Biphenylene
• Authors of publication: Schaub, Thomas; Backes, Marc; Radius, Udo
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4196
• a: 19.5585 ± 0.001 Å
• b: 13.4766 ± 0.0006 Å
• c: 9.7786 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2577.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No