Information card for entry 4081472

Structure parameters

• Formula: C49 H42 I2 N5 Ni O9 P
• Calculated formula: C49 H42 I2 N5 Ni O9 P
• SMILES: c12c(cc(cc1C=[N](c1c(cccc1c1cc(cc(c1)N(=O)=O)N(=O)=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)[Ni](O2)(C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)I)I.CCCCC
• Title of publication: Role of Electron-Withdrawing Remote Substituents in Neutral Nickel(II) Polymerization Catalysts
• Authors of publication: Osichow, Anna; Göttker-Schnetmann, Inigo; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5239
• a: 16.6028 ± 0.0013 Å
• b: 10.0027 ± 0.0007 Å
• c: 29.372 ± 0.003 Å
• α: 90°
• β: 92.009 ± 0.007°
• γ: 90°
• Cell volume: 4874.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.105
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No