Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229869
Preview
| Coordinates | 2229869.cif |
|---|---|
| Structure factors | 2229869.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,5-Dimethylphenyl)piperazine-1,4-diium tetrachloridozincate monohydrate |
|---|---|
| Formula | C12 H22 Cl4 N2 O Zn |
| Calculated formula | C12 H22 Cl4 N2 O Zn |
| SMILES | c1(cc(ccc1C)C)[NH+]1CC[NH2+]CC1.[Cl-][Zn](Cl)(Cl)[Cl-].O |
| Title of publication | 1-(2,5-Dimethylphenyl)piperazine-1,4-diium tetrachloridozincate monohydrate |
| Authors of publication | Kefi, Riadh; Lefebvre, Frédéric; Zeller, Matthias; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m410 |
| a | 7.0999 ± 0.0008 Å |
| b | 8.0679 ± 0.0008 Å |
| c | 29.933 ± 0.003 Å |
| α | 90° |
| β | 95.314 ± 0.002° |
| γ | 90° |
| Cell volume | 1707.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229869.cif 2229869.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229869.cif 2229869.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229869.cif 2229869.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. | 2229869.cif 2229869.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229869.cif 2229869.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229869.cif 2229869.hkl |
| 19347 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229869 via cif-deposit CGI script. |
2229869.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.