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Information card for entry 4106991
Preview
Coordinates | 4106991.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H66 Mn6 N18 O |
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Calculated formula | C58 H66 Mn6 N18 O |
SMILES | C[C@]12C[N]34c5ccccc5[NH]5[Mn]6789[O]%10%11%12%13[Mn]%14%153([N]3(C1)c1ccccc1[NH]%14[Mn]1%149%12([N]9%12C[C@@](C)(C[N]61c1ccccc1[NH]8%15)C[N]17c6ccccc6[NH]6[Mn]%10%121([NH]1c7c([N]8(C2)[Mn]%1131([NH]%14c1c9cccc1)[Mn]45%1368[N]#CC)cccc7)[N]#CC)[N]#CC)[N]#CC.N#CC.N#CC |
Title of publication | Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn6(μ6-E) (E = O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities |
Authors of publication | Alison R. Fout; Qinliang Zhao; Dianne J. Xiao; Theodore A. Betley |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 16750 - 16753 |
a | 10.6564 ± 0.0013 Å |
b | 12.5789 ± 0.0015 Å |
c | 12.9979 ± 0.0016 Å |
α | 101.538 ± 0.002° |
β | 109.132 ± 0.002° |
γ | 108.614 ± 0.002° |
Cell volume | 1466.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.052 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.0891 |
Weighted residual factors for all reflections included in the refinement | 0.0957 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4106991.html
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Users of the data should acknowledge the original authors of the
structural data.