Information card for entry 1514787

Structure parameters

• Formula: C35 H56 K N6 Ni O6
• Calculated formula: C35 H56 K N6 Ni O6
• SMILES: [K]1234567[O]8CC[O]1CC[N]17CC[O]2CC[O]3CC[N]6(CC8)CC[O]5CC[O]4CC1.[Ni]123[n]4ccccc4C=[N]1CC(C[N]2=Cc1[n]3cccc1)(C)C
• 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: 12.7277 ± 0.0011 Å
• b: 21 ± 0.002 Å
• c: 28.837 ± 0.003 Å
• α: 90°
• β: 99.126 ± 0.004°
• γ: 90°
• Cell volume: 7610 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1258
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No