Information card for entry 7709735

Structure parameters

• Formula: C58 H52 Cl6 N16 Ni2 S4
• Calculated formula: C58 H52 Cl6 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: 11.3032 ± 0.0011 Å
• b: 15.1971 ± 0.0008 Å
• c: 19.9582 ± 0.0012 Å
• α: 92.547 ± 0.002°
• β: 105.088 ± 0.003°
• γ: 108.429 ± 0.003°
• Cell volume: 3110.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.054
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No