Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230888
Preview
| Coordinates | 2230888.cif |
|---|---|
| Structure factors | 2230888.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Benzene-1,3,5-tricarboxylic acid‒5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1) |
|---|---|
| Formula | C15 H11 N5 O6 |
| Calculated formula | C15 H11 N5 O6 |
| SMILES | c1(c[nH+]ccc1)c1n[n-]nn1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O |
| Title of publication | Benzene-1,3,5-tricarboxylic acid‒5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1) |
| Authors of publication | Meng, Gao-Xiang; Ding, Hao; Feng, Ya-Min; Zhu, Jian-Hui; Yang, He-Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1620 |
| a | 7.6596 ± 0.0008 Å |
| b | 8.7374 ± 0.0009 Å |
| c | 11.3931 ± 0.0011 Å |
| α | 94.336 ± 0.002° |
| β | 95.584 ± 0.001° |
| γ | 98.465 ± 0.002° |
| Cell volume | 747.46 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230888.cif 2230888.hkl |
| 181230 | 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 2/23/08. |
2230888.cif 2230888.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230888.cif 2230888.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230888.cif 2230888.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. | 2230888.cif 2230888.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230888.cif 2230888.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230888.cif 2230888.hkl |
| 23212 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230888 via cif-deposit CGI script. |
2230888.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.