Information card for entry 1514784

Structure parameters

• Formula: C36 H40 F6 N8 Ni2 O6 S2
• Calculated formula: C36 H40 F6 N8 Ni2 O6 S2
• SMILES: [Ni]12345[n]6ccccc6C=[N]1CC(CN12[Ni]267([n]8c([CH]4=1)cccc8)[n]1ccccc1C=[N]2CC(CN36=[CH]5c1[n]7cccc1)(C)C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Exploring the limits of redox non-innocence: pseudo square planar [{κ4-Me2C(CH2NCHpy)2}Ni]n (n = 2+, 1+, 0, −1, −2) favor Ni(ii)
• Authors of publication: Williams, Valerie A.; Hulley, Elliott B.; Wolczanski, Peter T.; Lancaster, Kyle M.; Lobkovsky, Emil B.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 3636
• a: 10.076 ± 0.0007 Å
• b: 10.6657 ± 0.0007 Å
• c: 19.6623 ± 0.0014 Å
• α: 90.05 ± 0.003°
• β: 97.94 ± 0.003°
• γ: 105.384 ± 0.003°
• Cell volume: 2016.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No