Information card for entry 7708402

Structure parameters

• Formula: C33 H47 Co2 N2 O17
• Calculated formula: C33 H47 Co2 N2 O17
• SMILES: [Co]12345[O](CC([N]5=Cc5c(O4)c(OC)ccc5)(C[OH]4)CO)[Co]456(Oc4c(OC)cccc4C=[O]6)[O]1CC([N]3=Cc1c(O2)c(OC)ccc1)(C[OH]5)CO.O.O.OC.O
• Title of publication: Facile water oxidation by dinuclear mixed-valence CoIII/CoII complexes: the role of coordinated water
• Authors of publication: Dey, Atanu; Guha, Anku; Kumar, Vierandra; Bawari, Sumit; Narayanan, Tharangattu N.; Chandrasekhar, Vadapalli
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 8.8633 ± 0.0003 Å
• b: 10.178 ± 0.0003 Å
• c: 19.7854 ± 0.0006 Å
• α: 99.539 ± 0.002°
• β: 91.887 ± 0.002°
• γ: 92.049 ± 0.002°
• Cell volume: 1757.68 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No