Information card for entry 4068242

Structure parameters

• Formula: C33 H46 N2 Ni O
• Calculated formula: C33 H46 N2 Ni O
• SMILES: [Ni]123([CH2]=[CH]1COC[CH]2=[CH2]3)=C1N(C=CN1c1c(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: 49.386 ± 0.003 Å
• b: 10.1943 ± 0.0007 Å
• c: 39.932 ± 0.003 Å
• α: 90°
• β: 111.978 ± 0.008°
• γ: 90°
• Cell volume: 18643 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.3144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No