Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236594
Preview
| Coordinates | 2236594.cif |
|---|---|
| Structure factors | 2236594.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate monohydrogenophosphate |
|---|---|
| Formula | C6 H21 N3 O8 P2 |
| Calculated formula | C6 H21 N3 O8 P2 |
| SMILES | P(=O)([O-])([O-])O.P(=O)([O-])(O)O.[NH+]1(CC[NH2+]CC1)CC[NH3+] |
| Title of publication | 1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate monohydrogenophosphate |
| Authors of publication | Mrad, Mohamed Lahbib; Ferretti, Valeria; Rzaigui, Mohamed; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3120 |
| a | 12.9417 ± 0.0002 Å |
| b | 11.1054 ± 0.0002 Å |
| c | 9.3981 ± 0.0004 Å |
| α | 90° |
| β | 92.566 ± 0.001° |
| γ | 90° |
| Cell volume | 1349.37 ± 0.07 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
2236594.cif 2236594.hkl |
| 181287 | 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 2/23/65. |
2236594.cif 2236594.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. |
2236594.cif 2236594.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236594.cif 2236594.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. | 2236594.cif 2236594.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236594.cif 2236594.hkl |
| 70174 | 2012-12-21 | cif/ Adding structures of 2236594 via cif-deposit CGI script. |
2236594.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.