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Information card for entry 1548765
Preview
Coordinates | 1548765.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C76 H76 F3 Mn3 N10 O20 S Y |
---|---|
Calculated formula | C76 H76 F3 Mn3 N10 O20 S Y |
SMILES | [Y]12345([O]6[Mn]789([O]%10[Mn]%11%12([O]1[Mn]16%10([O]=C(O3)C)OC(c3c(c6cc(cc(c%10c(cccc%10)C(O8)(c8[n]9cccc8)c8ccccn8)c6)c6c(cccc6)C(O%11)(c6[n]%12cccc6)c6ccccn6)cccc3)(c3[n]1cccc3)c1ccccn1)([O]27)[O]=C(O5)C)[O]=C(O4)C)([O]=CN(C)C)[O]=CN(C)C.S(=O)(=O)([O-])C(F)(F)F.O=CN(C)C.N(C)(C=O)C |
Title of publication | Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals |
Authors of publication | Emily Y. Tsui; Theodor Agapie |
Journal of publication | Proceedings of the National Academy of Sciences of the United States of America |
Year of publication | 2013 |
Journal volume | 110 |
Pages of publication | 10084 - 10088 |
a | 12.9611 ± 0.0006 Å |
b | 14.9934 ± 0.0007 Å |
c | 19.8287 ± 0.0009 Å |
α | 84.492 ± 0.002° |
β | 82.07 ± 0.002° |
γ | 87.566 ± 0.002° |
Cell volume | 3797.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0939 |
Residual factor for significantly intense reflections | 0.0536 |
Weighted residual factors for significantly intense reflections | 0.125 |
Weighted residual factors for all reflections included in the refinement | 0.1374 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.237 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1548765.html
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Users of the data should acknowledge the original authors of the
structural data.