Information card for entry 7709733

Structure parameters

• Formula: C56 H50 N16 Ni2 S4
• Calculated formula: C56 H50 N16 Ni2 S4
• Title of publication: Diastereomeric dinickel(ii) complexes with non-innocent bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry, DFT calculations and use in catalytic oxidation of cyclohexane
• Authors of publication: Dobrov, Anatolie; Darvasiová, Denisa; Zalibera, Michal; Bučinský, Lukáš; Jelemenská, Ingrid; Rapta, Peter; Shova, Sergiu; Dumitrescu, Dan G.; Andrade, Marta A.; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L.; Arion, Vladimir B.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.5994 ± 0.0011 Å
• b: 14.0392 ± 0.0014 Å
• c: 21.2185 ± 0.0017 Å
• α: 90°
• β: 100.972 ± 0.004°
• γ: 90°
• Cell volume: 3099.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No