Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205837
Preview
| Coordinates | 7205837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Bis_1H-1,2,4-TriazoleSuccinic_Acid |
|---|---|
| Formula | C8 H12 N6 O4 |
| Calculated formula | C8 H12 N6 O4 |
| SMILES | c1n[nH]cn1.OC(=O)CCC(=O)O.c1n[nH]cn1 |
| Title of publication | Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals |
| Authors of publication | Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Baran, Jan; Hilczer, Bożena; Małecki, Jerzy; Połomska, Maria; Ławniczak, Paweł |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3698 |
| a | 5.269 ± 0.0011 Å |
| b | 18.18 ± 0.004 Å |
| c | 6.554 ± 0.0013 Å |
| α | 90° |
| β | 111.89 ± 0.03° |
| γ | 90° |
| Cell volume | 582.5 ± 0.2 Å3 |
| Cell temperature | 12 ± 2 K |
| Ambient diffraction temperature | 12 ± 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205837.cif |
| 180389 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205837.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205837.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205837.cif |
| 21027 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205836, 7205837 via cif-deposit CGI script. |
7205837.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.