Information card for entry 4085042

Structure parameters

• Formula: C43 H32 Br2 N2 Ni
• Calculated formula: C43 H32 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C2C(c3cccc4cccc2c34)=[N]1c1c(cccc1C)C)c1c(ccc2ccccc12)C(c1ccccc1)c1ccccc1
• Title of publication: Tailoring Polyethylenes by Nickel Complexes Bearing Modified 1-(2-Benzhydrylnaphthylimino)-2-phenyliminoacenaphthylene Derivatives
• Authors of publication: Wen, Chunyan; Yuan, Shifang; Shi, Qisong; Yue, Erlin; Liu, Diansheng; Sun, Wen-Hua
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7223
• a: 17.798 ± 0.008 Å
• b: 11.405 ± 0.005 Å
• c: 19.086 ± 0.009 Å
• α: 90°
• β: 116.796 ± 0.005°
• γ: 90°
• Cell volume: 3458 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No