Information card for entry 7015173

Structure parameters

• Formula: C42 H30 Br2 N8 Ni O2
• Calculated formula: C42 H30 Br2 N8 Ni O2
• SMILES: [Ni]123([OH2])([OH2])[N](=C4C(=[N]1c1ccccc1c1[n]3nn(c1)Cc1ccccc1)c1c3c4cccc3ccc1)c1ccccc1c1[n]2nn(c1)Cc1ccccc1.[Br-].[Br-]
• Title of publication: New tetradentate N,N,N,N-chelating α-diimine ligands and their corresponding zinc and nickel complexes: synthesis, characterisation and testing as olefin polymerisation catalysts.
• Authors of publication: Li, Lidong; Gomes, Clara S. B.; Gomes, Pedro T.; Duarte, M. Teresa; Fan, Zhiqiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3365 - 3380
• a: 16.0297 ± 0.0017 Å
• b: 16.1944 ± 0.0017 Å
• c: 17.5912 ± 0.0018 Å
• α: 98.066 ± 0.006°
• β: 97.01 ± 0.01°
• γ: 105.495 ± 0.006°
• Cell volume: 4295.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No