Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4133069
Preview
Coordinates | 4133069.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H58 F12 Fe2 N10 O11 S4 |
---|---|
Calculated formula | C38 H58 F12 Fe2 N10 O11 S4 |
Title of publication | Structures, Spectroscopic Properties, and Dioxygen Reactivity of 5- and 6-Coordinate Nonheme Iron(II) Complexes: A Combined Enzyme/Model Study of Thiol Dioxygenases. |
Authors of publication | Gordon, Jesse B.; McGale, Jeremy P.; Prendergast, Joshua R.; Shirani-Sarmazeh, Zahra; Siegler, Maxime A.; Jameson, Guy N. L.; Goldberg, David P. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 44 |
Pages of publication | 14807 - 14822 |
a | 16.8056 ± 0.0003 Å |
b | 12.9548 ± 0.0002 Å |
c | 25.241 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5495.3 ± 0.17 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 7 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0352 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0715 |
Weighted residual factors for all reflections included in the refinement | 0.0746 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/4133069.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.