Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543441
Preview
Coordinates | 1543441.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | mini-15021 |
---|---|
Formula | C40 H56 Fe N2 O |
Calculated formula | C40 H56 Fe N2 O |
SMILES | [Fe]1(N(C(=C(C(=[N]1c1c(cccc1C)C)C)C)C)c1c(cccc1C)C)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C |
Title of publication | Stepwise N‒H bond formation from N2-derived iron nitride, imide and amide intermediates to ammonia |
Authors of publication | MacLeod, K. Cory; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L. |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 9 |
Pages of publication | 5736 |
a | 10.9741 ± 0.0004 Å |
b | 21.744 ± 0.0008 Å |
c | 15.245 ± 0.0011 Å |
α | 90° |
β | 96.681 ± 0.007° |
γ | 90° |
Cell volume | 3613.1 ± 0.3 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1016 |
Residual factor for significantly intense reflections | 0.0697 |
Weighted residual factors for significantly intense reflections | 0.1171 |
Weighted residual factors for all reflections included in the refinement | 0.1268 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
Diffraction radiation wavelength | 0.71075 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/1543441.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.