Information card for entry 4518865

Structure parameters

• Formula: C64 H93 K N6 O6 Zn
• Calculated formula: C64 H93 K N6 O6 Zn
• SMILES: [K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.[Zn]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1c1[n]2cccc1.c1(ccccc1)C
• Title of publication: Redox Activity of Noninnocent 2,2′-Bipyridine in Zinc Complexes: An Experimental and Theoretical Study
• Authors of publication: Li, Bin; Geoghegan, Blaise L.; Wölper, Christoph; Cutsail, George E.; Schulz, Stephan
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 12.0286 ± 0.0018 Å
• b: 15.196 ± 0.002 Å
• c: 17.896 ± 0.003 Å
• α: 92.842 ± 0.007°
• β: 101.515 ± 0.007°
• γ: 100.685 ± 0.007°
• Cell volume: 3137 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No