Information card for entry 4336458

Structure parameters

• Formula: C96 H141 Mn12 N9 O42
• Calculated formula: C96 H141 Mn12 N9 O42
• SMILES: c1[n](cccc1)[Mn]1234[O]5CCC6([O]7[Mn]895([n]5ccccc5)[O]1CCC1([O]8[Mn]587[O](CC6)[Mn]67([O]5CC1)(OC(C)=[O]8)[O]=C(C)O[Mn]15([n]8ccccc8)([O]8CCC%10([O]%11[Mn]%128([n]8ccccc8)([O]1CCC1([O]%12[Mn]8%12%11[O](CC%10)[Mn]%10%11([O]8CC1)([O](C(=O)C)[Mn]18([n]%13ccccc%13)([O]%13CCC%14([O]%15[Mn]%16%13([n]%13ccccc%13)([O]1CCC1([O]%16[Mn]%13%16%15[O](CC%14)[Mn]([O]2C(C)=[O]9)([O]%13CC1)([O]3C(=O)C)([O]=C(C)O%16)OC(C)=[O]4)C)[O]=C([O]8%10)C)C)[O]=C(C)O%11)[O]=C(C)O%12)C)[O]=C([O]75)C)C)[O]6C(=O)C)C)C.N#CC.N#CC.N#CC
• Title of publication: A MnII6MnIII6 Single-Strand Molecular Wheel with a Reuleaux Triangular Topology: Synthesis, Structure, Magnetism, and DFT Studies
• Authors of publication: Sotiris Zartilas; Constantina Papatriantafyllopoulou; Theocharis C. Stamatatos; Vassilios Nastopoulos; Eduard Cremades; Eliseo Ruiz; George Christou; Christos Lampropoulos; Anastasios J. Tasiopoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12070 - 12079
• a: 33.7355 ± 0.0011 Å
• b: 33.7355 ± 0.0011 Å
• c: 17.8948 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17637.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No