Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1560211
Preview
Coordinates | 1560211.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H45 Fe N4 O7 |
---|---|
Calculated formula | C22 H45 Fe N4 O7 |
SMILES | [Fe]123(O)OC(C(=O)N2c2c(N3C(=O)C(O1)(C)C)cccc2)(C)C.[N+](C)(C)(C)C.O.[N+](C)(C)(C)C.O |
Title of publication | Characterization and reactivity study of non-heme high-valent iron‒hydroxo complexes |
Authors of publication | Keshari, Kritika; Bera, Moumita; Velasco, Lucía; Munshi, Sandip; Gupta, Geetika; Moonshiram, Dooshaye; Paria, Sayantan |
Journal of publication | Chemical Science |
Year of publication | 2021 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 4418 - 4424 |
a | 13.571 ± 0.004 Å |
b | 11.046 ± 0.004 Å |
c | 19.406 ± 0.006 Å |
α | 90° |
β | 102.992 ± 0.011° |
γ | 90° |
Cell volume | 2834.6 ± 1.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0949 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for significantly intense reflections | 0.1573 |
Weighted residual factors for all reflections included in the refinement | 0.1908 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
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/1560211.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.