Information card for entry 1514788

Structure parameters

• Formula: C70 H106 K2 N12 Ni O12
• Calculated formula: C70 H106 K2 N12 Ni O12
• SMILES: [Ni]12([n]3ccccc3C3=C(/N=C/c4ncccc4)C(CN13)(C)C)[n]1ccccc1C1N2CC(C=1/N=C/c1ncccc1)(C)C.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9
• 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: 34.46 ± 0.007 Å
• b: 10.852 ± 0.005 Å
• c: 23.144 ± 0.004 Å
• α: 90°
• β: 100.903 ± 0.004°
• γ: 90°
• Cell volume: 8499 ± 5 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No