Information card for entry 4337609

Structure parameters

• Formula: C56 H81.2 Mn4 N12 Na2 O25.6
• Calculated formula: C56 H81.2 Mn4 N12 Na2 O25.6
• SMILES: [Mn]1234Oc5ccccc5C5O[Mn]678([O]9([Na]%10%11%12([O]%131[N]1=C(O2)c2c(O[Mn]%141([O]%10=CN(C)C)([O]1%11[Na]%109%13([O]9%12[Mn]%11(Oc%12ccccc%12C(O%14)=[N]1%11)(OC(=[N]89)c1c(O6)cccc1)OC(=[O]%10)C)([O]=CN(C)C)[O]7=CN(C)C)[O]=CN(C)C)cccc2)([O]=C(O3)C)[O]=CN(C)C)[N]4=5)[O]=CN(C)C.O=CN(C)C.O.O=CN(C)C.O
• Title of publication: Controllable formation of heterotrimetallic coordination compounds: systematically incorporating lanthanide and alkali metal ions into the manganese 12-metallacrown-4 framework.
• Authors of publication: Azar, Michael R.; Boron, 3rd, Thaddeus T; Lutter, Jacob C.; Daly, Connor I.; Zegalia, Kelcie A.; Nimthong, Ruthairat; Ferrence, Gregory M.; Zeller, Matthias; Kampf, Jeff W.; Pecoraro, Vincent L.; Zaleski, Curtis M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1729 - 1742
• a: 14.8397 ± 0.0014 Å
• b: 17.1527 ± 0.0016 Å
• c: 14.7756 ± 0.0014 Å
• α: 90°
• β: 111.468 ± 0.001°
• γ: 90°
• Cell volume: 3500.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No