Information card for entry 4320096

Structure parameters

• Formula: C73 H143 Mn12 N5 O54
• Calculated formula: C73 H135 Mn12 N5 O54
• SMILES: [Mn]12345[O]6[Mn]789%10[O]1[Mn]1%11%12%13[O]7[Mn]7%146([O]21)[O]1[Mn]26([O]9[Mn]9%15([O]8[Mn]8%16([O]4[Mn]4([O]3[Mn]3([O]%12[Mn]%12%17([O]%11[Mn]%11%18([O]7[Mn]1(OC(=[O]%14)CC(C)(C)C)([O]=C(O6)CC(C)(C)C)(OC(=[O]%11)CC(C)(C)C)ON(=[O]%18)=O)([O]=C(O%12)CC(C)(C)C)[O]=N(O%17)=O)([O]=C(O%13)CC(C)(C)C)OC(=[O]3)CC(C)(C)C)([O]=C(O4)CC(C)(C)C)([OH2])[OH2])([O]=C(O5)CC(C)(C)C)(OC(=[O]8)CC(C)(C)C)ON(=[O]%16)=O)([O]=C(O9)CC(C)(C)C)ON(=[O]%15)=O)([O]=C(O%10)CC(C)(C)C)OC(=[O]2)CC(C)(C)C)([OH2])[OH2].CN(=O)=O
• Title of publication: Single-Molecule Magnets: Site-Specific Ligand Abstraction from [Mn12O12(O2CR)16(H2O)4] and the Preparation and Properties of [Mn12O12(NO3)4(O2CCH2But)12(H2O)4]
• Authors of publication: Pau Artus; Colette Boskovic; Jae Yoo; William E. Streib; Louis-Claude Brunel; David N. Hendrickson; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4199 - 4210
• a: 21.28 ± 0.005 Å
• b: 34.43 ± 0.008 Å
• c: 33.023 ± 0.008 Å
• α: 90°
• β: 104.606 ± 0.011°
• γ: 90°
• Cell volume: 23413 ± 10 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No