Information card for entry 7128868

Structure parameters

• Formula: C46 H41 Mn3 N4 O10
• Calculated formula: C46 H41 Mn3 N4 O10
• SMILES: [Mn]12345[O]6C(C)=CC(C)=[O][Mn]789%106[O]62[Mn]2%11([O]38C(c3c(O1)cccc3)(c1[n]7cccc1)c1[n]%11cccc1)([O]4C(=CC(=[O]2)C)C)([O]=C(O%10)C)[n]1c(C6(c2[n]9cccc2)c2c(O5)cccc2)cccc1
• Title of publication: Manganese-promoted cleavage of acetylacetonate resembling the β-diketone cleaving dioxygenase (Dke1) reactivity.
• Authors of publication: Yang, Chao; Liu, Dingqi; Wang, Tongshuai; Sun, Fuxing; Qiu, Shilun; Wu, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 74
• Pages of publication: 9462 - 9465
• a: 10.833 ± 0.002 Å
• b: 37.692 ± 0.008 Å
• c: 11.684 ± 0.003 Å
• α: 90°
• β: 91.393 ± 0.007°
• γ: 90°
• Cell volume: 4769.4 ± 1.8 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.098
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No