Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214899
Preview
| Coordinates | 7214899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H9 Br3 O2 |
|---|---|
| Calculated formula | C5 H9 Br3 O2 |
| SMILES | O1CCOCC1.BrC(Br)Br |
| Title of publication | Low-melting molecular complexes. Halogen bonds in molecular complexes of bromoform |
| Authors of publication | Yufit, Dmitry S.; Zubatyuk, Roman; Shishkin, Oleg V.; Howard, Judith A. K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 8222 |
| a | 4.2311 ± 0.0005 Å |
| b | 19.421 ± 0.002 Å |
| c | 6.0413 ± 0.0006 Å |
| α | 90° |
| β | 106.76 ± 0.01° |
| γ | 90° |
| Cell volume | 475.34 ± 0.09 Å3 |
| Cell temperature | 240 K |
| Ambient diffraction temperature | 240 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180479 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48. |
7214899.cif |
| 110989 | 2014-04-20 | cif/ Adding structures of 7214895, 7214896, 7214897, 7214898, 7214899 via cif-deposit CGI script. |
7214899.cif |
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.