Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232610
Preview
| Coordinates | 2232610.cif |
|---|---|
| Structure factors | 2232610.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>-Diethylanilinium 2,4-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,4-tetrahydropyrimidin-6-olate |
|---|---|
| Formula | C20 H20 N6 O9 |
| Calculated formula | C20 H20 N6 O9 |
| Title of publication | <i>N</i>,<i>N</i>-Diethylanilinium 2,4-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,4-tetrahydropyrimidin-6-olate |
| Authors of publication | Buvaneswari, Manickam; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3452 |
| a | 17.1903 ± 0.0007 Å |
| b | 10.3925 ± 0.0005 Å |
| c | 13.3613 ± 0.0005 Å |
| α | 90° |
| β | 110.272 ± 0.002° |
| γ | 90° |
| Cell volume | 2239.14 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181248 (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 2/23/26. |
2232610.cif 2232610.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. |
2232610.cif 2232610.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232610.cif 2232610.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. | 2232610.cif 2232610.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232610.cif 2232610.hkl |
| 31483 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232610 via cif-deposit CGI script. |
2232610.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.