Information card for entry 7033076

Structure parameters

• Formula: C76 H80 Cl2 N8 Ni O16
• Calculated formula: C76 H80 Cl2 N8 Ni O16
• SMILES: c12c(cc(c(c1)Nc1c(OCC)cccc1)Nc1c(OCC)cccc1)=[N](c1c(OCC)cccc1)[Ni]134([N]=2c2c(cccc2)[O]3CC)[N](=c2c(cc(c(c2)Nc2c(OCC)cccc2)Nc2c(OCC)cccc2)[N]1=c1c(OCC)cccc1)c1c(cccc1)[O]4CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Dinuclear nickel(II) complexes with 2,5-diamino-1,4-benzoquinonediimine ligands as precatalysts for the polymerization of styrene: electronic and steric substituent effects.
• Authors of publication: Ohno, Keiji; Nagasawa, Akira; Fujihara, Takashi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 368 - 376
• a: 27.029 ± 0.006 Å
• b: 13.321 ± 0.003 Å
• c: 25.424 ± 0.005 Å
• α: 90°
• β: 111.358 ± 0.003°
• γ: 90°
• Cell volume: 8525 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No