Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233767
Preview
| Coordinates | 2233767.cif |
|---|---|
| Structure factors | 2233767.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2,3-Trimethoxy-4,5,6-trinitrobenzene |
|---|---|
| Formula | C9 H9 N3 O9 |
| Calculated formula | C9 H9 N3 O9 |
| SMILES | O(c1c(OC)c(OC)c(N(=O)=O)c(N(=O)=O)c1N(=O)=O)C |
| Title of publication | 1,2,3-Trimethoxy-4,5,6-trinitrobenzene |
| Authors of publication | Merten, Günter J.; Neis, Christian; Hegetschweiler, Kaspar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o694 |
| a | 8.1743 ± 0.0004 Å |
| b | 16.6121 ± 0.0009 Å |
| c | 9.0856 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1233.75 ± 0.11 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233767.cif 2233767.hkl |
| 181259 | 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 2/23/37. |
2233767.cif 2233767.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. |
2233767.cif 2233767.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233767.cif 2233767.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. | 2233767.cif 2233767.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233767.cif 2233767.hkl |
| 51014 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233767 via cif-deposit CGI script. |
2233767.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.