Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517208
Preview
Coordinates | 1517208.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C80 H97 Co4 N17 O29 |
---|---|
Calculated formula | C80 H80 Co4 N17 O29 |
SMILES | [Co]12345[O]6[Co]78([O]=C(O1)c1cc(N)c(C9=[O][Co]%10%11%12%13OO[Co]%14%15%16([O]%10c%10c(cc(cc%10C[N]%14(Cc%10[n]%15cccc%10)Cc%10[n]%16cccc%10)C(C)(C)C)C[N]%12(Cc%10[n]%11cccc%10)Cc%10[n]%13cccc%10)O9)cc1N)(OO2)[N](Cc1c6c(cc(c1)C(C)(C)C)C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O.O |
Title of publication | Oxygen chemisorption/desorption in a reversible single-crystal-to-single-crystal transformation |
Authors of publication | Sundberg, Jonas; Cameron, Lisa J.; Southon, Peter D.; Kepert, Cameron J.; McKenzie, Christine J. |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 10 |
Pages of publication | 4017 |
a | 10.1905 ± 0.0013 Å |
b | 21.156 ± 0.003 Å |
c | 22.015 ± 0.003 Å |
α | 115.123 ± 0.004° |
β | 92.484 ± 0.005° |
γ | 99.306 ± 0.005° |
Cell volume | 4207.2 ± 1 Å3 |
Cell temperature | 150 ± 0.2 K |
Ambient diffraction temperature | 150 ± 0.2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1525 |
Residual factor for significantly intense reflections | 0.1007 |
Weighted residual factors for significantly intense reflections | 0.2604 |
Weighted residual factors for all reflections included in the refinement | 0.296 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
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/1517208.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.