Information card for entry 7705794

Structure parameters

• Formula: C49 H56 Co N2 O6
• Calculated formula: C49 H56 Co N2 O6
• SMILES: [Co]123(Oc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)[n]1c2c(ccc1)cc(c1ccc[n]3c21)c1ccc(cc1)C(=O)OCC
• Title of publication: A valence tautomeric cobalt-dioxolene complex with an anchoring group for prospective chemical grafting to metal oxides.
• Authors of publication: Mörtel, Max; Seller, Michael; Heinemann, Frank W.; Khusniyarov, Marat M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17532 - 17536
• a: 10.6539 ± 0.0006 Å
• b: 11.6692 ± 0.0006 Å
• c: 17.952 ± 0.001 Å
• α: 98.739 ± 0.002°
• β: 94.709 ± 0.002°
• γ: 105.38 ± 0.002°
• Cell volume: 2109.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No