Information card for entry 4069766

Structure parameters

• Formula: C40 H61 Br2 N6 Ni O
• Calculated formula: C36 H54 Br2 N6 Ni
• SMILES: Br[Ni](=C1N(C=CN1CCNC(C)(C)C)c1c(cc(cc1C)C)C)(Br)=C1N(C=CN1CCNC(C)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Kinetic and Thermodynamic Study ofSyn−AntiIsomerization of Nickel Complexes Bearing Amino-Linked N-Heterocyclic Carbene Ligands: The Effect of the Pendant Arm of the NHC
• Authors of publication: Huang, Yi-Ping; Tsai, Chung-Chih; Shih, Wei-Chih; Chang, Yu-Chang; Lin, Shen-Ta; Yap, Glenn P. A.; Chao, Ito; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4316
• a: 18.9472 ± 0.0008 Å
• b: 17.8588 ± 0.0007 Å
• c: 15.6602 ± 0.0006 Å
• α: 90°
• β: 120.749 ± 0.002°
• γ: 90°
• Cell volume: 4554 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No