Information card for entry 7128866

Structure parameters

• Formula: C59 H44 Mn3 N3 O11
• Calculated formula: C59 H44 Mn3 N3 O11
• SMILES: [Mn]1234[O](C(c5[n]1cccc5)(c1c(O3)cccc1)c1c(O3)cccc1)[Mn]153[O]3[Mn]67([O]2C(c2[n]6cccc2)(c2ccccc2O)c2c(O4)cccc2)(OC(=CC(=[O]7)C)C)Oc2c(C3(c3c(O1)cccc3)c1[n]5cccc1)cccc2
• 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: 16.376 ± 0.0007 Å
• b: 14.9059 ± 0.0007 Å
• c: 25.2682 ± 0.001 Å
• α: 90°
• β: 107.609 ± 0.001°
• γ: 90°
• Cell volume: 5878.9 ± 0.4 ų
• Cell temperature: 299.62 K
• Ambient diffraction temperature: 299.62 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No