Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230957
Preview
| Coordinates | 2230957.cif |
|---|---|
| Structure factors | 2230957.hkl |
| Original IUCr paper | HTML |
| Common name | Oxonium picrate |
|---|---|
| Chemical name | Oxonium 2,4,6-trinitrophenolate |
| Formula | C6 H5 N3 O8 |
| Calculated formula | C6 H5 N3 O8 |
| Title of publication | Oxonium picrate |
| Authors of publication | Jin, Shou-Wen; Chen, Bing-Xia; Ge, Yu-Shuang; Yin, Hua-Bing; Fang, Yu-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1694 |
| a | 7.151 ± 0.0006 Å |
| b | 19.8082 ± 0.00018 Å |
| c | 13.5061 ± 0.00012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1913.12 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 73 |
| Hermann-Mauguin space group symbol | I b c a |
| Hall space group symbol | -I 2b 2c |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181231 (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 2/23/09. |
2230957.cif 2230957.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. |
2230957.cif 2230957.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230957.cif 2230957.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. | 2230957.cif 2230957.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230957.cif 2230957.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230957.cif 2230957.hkl |
| 23287 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230957 via cif-deposit CGI script. |
2230957.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.