Information card for entry 7044537

Structure parameters

• Formula: C62 H60 Br2 N2 Ni O
• Calculated formula: C62 H60 Br2 N2 Ni O
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(C3CCCC3)cc(cc1C)C)c1c3c2cccc3ccc1)c1c(cc(C)cc1C(c1ccccc1)c1ccccc1)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: 10.526 ± 0.002 Å
• b: 17.767 ± 0.004 Å
• c: 27.812 ± 0.006 Å
• α: 90°
• β: 94.73 ± 0.03°
• γ: 90°
• Cell volume: 5183.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No