Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548879
Preview
Coordinates | 1548879.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H36 B2 Co F8 N6 O2 |
---|---|
Calculated formula | C20 H36 B2 Co F8 N6 O2 |
SMILES | [Co]123([OH2])([OH2])[n]4c(N(C)C)cccc4C[N]1(CC[N]3(Cc1[n]2c(N(C)C)ccc1)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
Title of publication | Intramolecular hydrogen-bonding in a cobalt aqua complex and electrochemical water oxidation activity. |
Authors of publication | Khosrowabadi Kotyk, Juliet F.; Hanna, Caitlin M.; Combs, Rebecca L.; Ziller, Joseph W.; Yang, Jenny Y. |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 10 |
Pages of publication | 2750 - 2755 |
a | 8.3869 ± 0.0007 Å |
b | 7.9947 ± 0.0006 Å |
c | 19.4819 ± 0.0016 Å |
α | 90° |
β | 90.1405 ± 0.0011° |
γ | 90° |
Cell volume | 1306.27 ± 0.18 Å3 |
Cell temperature | 88 ± 2 K |
Ambient diffraction temperature | 88 ± 2 K |
Number of distinct elements | 7 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.032 |
Residual factor for significantly intense reflections | 0.027 |
Weighted residual factors for significantly intense reflections | 0.0666 |
Weighted residual factors for all reflections included in the refinement | 0.0693 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/1548879.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.