Information card for entry 4132452

Structure parameters

• Common name: ain7165
• Formula: C29 H37 Cl4 Co4 Mn N4 O19
• Calculated formula: C29 H37 Cl4 Co4 Mn N4 O19
• SMILES: c1cccc[n]1[Co]1234567[O]8[Mn]9%10%11%12%13%145[O]51[Co]1%156%13([n]6ccccc6)([O]2[Co]78%14%15([n]2ccccc2)([O]91)([O]=C(C)O%12)OC(C)=[O]4)([O]=C(C)O3)OC(C)=[O][Co]15(OC(C)=[O]%10)([O]=C(C)O%11)ON(=[O]1)=O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Influence of a "Dangling" Co(II) Ion Bound to a [MnCo₃O₄] Oxo Cubane.
• Authors of publication: Nguyen, Andy I.; Darago, Lucy E.; Balcells, David; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 29
• Pages of publication: 9030 - 9033
• a: 9.9954 ± 0.0007 Å
• b: 11.9031 ± 0.0008 Å
• c: 18.5973 ± 0.0011 Å
• α: 78.224 ± 0.003°
• β: 85.522 ± 0.003°
• γ: 77.125 ± 0.003°
• Cell volume: 2110.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No