Information card for entry 4068240

Structure parameters

• Formula: C43 H53 Cl2 Ir2 N5
• Calculated formula: C31.68 H48 N2 Ni
• SMILES: [Ni]123([CH2]=[CH]1CC[CH]2=[CH2]3)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Stoichiometric and Catalytic Reactions of Thermally Stable Nickel(0) NHC Complexes
• Authors of publication: Wu, Jianguo; Faller, John W.; Hazari, Nilay; Schmeier, Timothy J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 806
• a: 10.195 ± 0.006 Å
• b: 19.852 ± 0.011 Å
• c: 16.596 ± 0.009 Å
• α: 90°
• β: 103.516 ± 0.011°
• γ: 90°
• Cell volume: 3266 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No