Information card for entry 7044536

Structure parameters

• Formula: C61 H58 Br2 N2 Ni O
• Calculated formula: C61 H58 Br2 N2 Ni O
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(cccc1C)C1CCCC1)c1c3c2cccc3ccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: ortho-Cycloalkyl substituted N,N′-diaryliminoacenaphthene-Ni(ii) catalysts for polyethylene elastomers; exploring ring size and temperature effects
• Authors of publication: Suo, Hongyi; Oleynik, Irina V.; Huang, Chuanbing; Oleynik, Ivan I.; Solan, Gregory A.; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.612 ± 0.002 Å
• b: 18.49 ± 0.004 Å
• c: 25.591 ± 0.005 Å
• α: 90°
• β: 95 ± 0.03°
• γ: 90°
• Cell volume: 5002.3 ± 1.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No