Information card for entry 1556376

Structure parameters

• Formula: C45 H41 Br2 Cl N2 Ni
• Calculated formula: C45 H41 Br2 Cl N2 Ni
• SMILES: Br[Ni]1([N](=C(C(=[N]1c1c(C)cc(cc1C)C)C)C)c1c(cc(Cl)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)Br
• Title of publication: Unsymmetrical α-diiminonickel bromide complexes: synthesis, characterization and their catalytic behavior toward ethylene
• Authors of publication: Jia, Dedong; Zhang, Wenjuan; Liu, Weiliang; Wang, Lin; Redshaw, Carl; Sun, Wen-Hua
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2737
• a: 9.6013 ± 0.0019 Å
• b: 16.927 ± 0.003 Å
• c: 24.799 ± 0.005 Å
• α: 90°
• β: 100.77 ± 0.03°
• γ: 90°
• Cell volume: 3959.4 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No