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Information card for entry 4320096
Preview
Coordinates | 4320096.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C73 H143 Mn12 N5 O54 |
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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 Å3 |
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 |
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