Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237881
Preview
| Coordinates | 2237881.cif |
|---|---|
| Structure factors | 2237881.hkl |
| Original IUCr paper | HTML |
| Common name | 2,4,6-trinitrophenyl 3-chlorobenzoate |
|---|---|
| Chemical name | 2,4,6-Trinitrophenyl 3-chlorobenzoate |
| Formula | C13 H6 Cl N3 O8 |
| Calculated formula | C13 H6 Cl N3 O8 |
| SMILES | Clc1cc(C(=O)Oc2c(cc(N(=O)=O)cc2N(=O)=O)N(=O)=O)ccc1 |
| Title of publication | 2,4,6-Trinitrophenyl 3-chlorobenzoate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; De Simone, C. A.; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o966 |
| a | 11.0633 ± 0.0004 Å |
| b | 9.656 ± 0.0004 Å |
| c | 14.0251 ± 0.0006 Å |
| α | 90° |
| β | 94.009 ± 0.002° |
| γ | 90° |
| Cell volume | 1494.6 ± 0.1 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| 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 | 0.096 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (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 2/23/78. |
2237881.cif 2237881.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. |
2237881.cif 2237881.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237881.cif 2237881.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237881.cif 2237881.hkl |
| 86562 | 2013-07-11 | cif/ Adding structures of 2237881 via cif-deposit CGI script. |
2237881.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.