Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230558
Preview
| Coordinates | 2230558.cif |
|---|---|
| Structure factors | 2230558.hkl |
| Original IUCr paper | HTML |
| Chemical name | methyl 2-amino-3,4,5,6-tetrafluorobenzoate |
|---|---|
| Formula | C8 H5 F4 N O2 |
| Calculated formula | C8 H5 F4 N O2 |
| SMILES | COC(=O)c1c(N)c(F)c(c(c1F)F)F |
| Title of publication | Methyl 2-amino-3,4,5,6-tetrafluorobenzoate |
| Authors of publication | Guo, Wei; Liao, Xiao-Jian; Li, Guo-Qiang; Xu, Shi-Hai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1511 |
| a | 4.5246 ± 0.0002 Å |
| b | 9.6484 ± 0.0004 Å |
| c | 19.3133 ± 0.0009 Å |
| α | 90° |
| β | 91.324 ± 0.004° |
| γ | 90° |
| Cell volume | 842.9 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/05. |
2230558.cif 2230558.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230558.cif 2230558.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230558.cif 2230558.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230558.cif 2230558.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230558.cif 2230558.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230558.cif 2230558.hkl |
| 22553 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230558 via cif-deposit CGI script. |
2230558.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.