Information card for entry 4131828
| Formula |
C44 H51 F3 Fe2 N6 O9 S |
| Calculated formula |
C44 H51 F3 Fe2 N6 O9 S |
| Title of publication |
The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron Complexes: Modeling Flavodiiron Nitric Oxide Reductases. |
| Authors of publication |
White, Corey J.; Speelman, Amy L.; Kupper, Claudia; Demeshko, Serhiy; Meyer, Franc; Shanahan, James P.; Alp, E. Ercan; Hu, Michael; Zhao, Jiyong; Lehnert, Nicolai |
| Journal of publication |
Journal of the American Chemical Society |
| Year of publication |
2018 |
| Journal volume |
140 |
| Journal issue |
7 |
| Pages of publication |
2562 - 2574 |
| a |
9.95848 ± 0.0002 Å |
| b |
13.0629 ± 0.0002 Å |
| c |
18.7207 ± 0.0003 Å |
| α |
97.0851 ± 0.0015° |
| β |
97.0567 ± 0.0015° |
| γ |
95.8092 ± 0.0016° |
| Cell volume |
2381.61 ± 0.07 Å3 |
| Cell temperature |
85 ± 2 K |
| Ambient diffraction temperature |
85 ± 2 K |
| Number of distinct elements |
7 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0544 |
| Residual factor for significantly intense reflections |
0.0522 |
| Weighted residual factors for significantly intense reflections |
0.1458 |
| Weighted residual factors for all reflections included in the refinement |
0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.046 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/4131828.html
