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Information card for entry 4128973
Preview
Coordinates | 4128973.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | audra112113 |
---|---|
Chemical name | audra112113 |
Formula | C46 H64 F12 Mn2 N10 O5 P2 S2 |
Calculated formula | C46 H64 F12 Mn2 N10 O5 P2 S2 |
SMILES | CC1(C)C(C)=[N]2CC[N]34Cc5[n](c(OC)ccc5)[Mn]24([n]2c(C3)cccc2OC)(O[Mn]2345[N](=C(C(C)(C)S5)C)CC[N]2(Cc2[n]3c(OC)ccc2)Cc2[n]4c(OC)ccc2)S1.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC |
Title of publication | How Metal Ion Lewis Acidity and Steric Properties Influence the Barrier to Dioxygen Binding, Peroxo O-O Bond Cleavage, and Reactivity. |
Authors of publication | Yan Poon, Penny Chaau; Dedushko, Maksym A.; Sun, Xianru; Yang, Guang; Toledo, Santiago; Hayes, Ellen C.; Johansen, Audra; Piquette, Marc C.; Rees, Julian A.; Stoll, Stefan; Rybak-Akimova, Elena; Kovacs, Julie A. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 38 |
Pages of publication | 15046 - 15057 |
a | 10.1676 ± 0.0007 Å |
b | 22.3787 ± 0.0018 Å |
c | 12.3719 ± 0.001 Å |
α | 90° |
β | 96.825 ± 0.004° |
γ | 90° |
Cell volume | 2795.1 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0655 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.0746 |
Weighted residual factors for all reflections included in the refinement | 0.0839 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
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/4128973.html
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