Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513734
Preview
Coordinates | 1513734.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H9 Br6 N |
---|---|
Calculated formula | C18 H9 Br6 N |
SMILES | Brc1ccc(c(c1)Br)N(c1ccc(cc1Br)Br)c1ccc(cc1Br)Br |
Title of publication | A fast, inexpensive method for predicting overcharge performance in lithium-ion batteries |
Authors of publication | Odom, Susan A.; Ergun, Selin; Poudel, Pramod P.; Parkin, Sean R. |
Journal of publication | Energy & Environmental Science |
Year of publication | 2014 |
Journal volume | 7 |
Journal issue | 2 |
Pages of publication | 760 |
a | 8.1254 ± 0.0001 Å |
b | 18.6567 ± 0.0002 Å |
c | 26.9854 ± 0.0004 Å |
α | 90° |
β | 96.5869 ± 0.0006° |
γ | 90° |
Cell volume | 4063.8 ± 0.09 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 K |
Number of distinct elements | 4 |
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 | 0.091 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.0628 |
Weighted residual factors for all reflections included in the refinement | 0.0728 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/1513734.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.