Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226519
Preview
| Coordinates | 2226519.cif |
|---|---|
| Structure factors | 2226519.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(nitrato-κ<i>O</i>)(5,7,12,14-tetramethyl-1,4,8,11- tetraazacyclotetradecane-6,13-diaminium- κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) dinitrate tetrahydrate |
|---|---|
| Formula | C14 H44 Cu N10 O16 |
| Calculated formula | C14 H44 Cu N10 O16 |
| SMILES | C1[NH]2[C@@H](C)C([C@H](C)[NH]3CC[NH]4[C@H](C)C([C@@H](C)[NH](C1)[Cu]234)[NH3+])[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O |
| Title of publication | Bis(nitrato-κ<i>O</i>)(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diaminium-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) dinitrate tetrahydrate |
| Authors of publication | Liu, Xiang-Yun; Chu, Hong-Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m837 |
| a | 9.201 ± 0.002 Å |
| b | 16.576 ± 0.004 Å |
| c | 9.278 ± 0.002 Å |
| α | 90° |
| β | 98.788 ± 0.004° |
| γ | 90° |
| Cell volume | 1398.4 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226519.cif 2226519.hkl |
| 181186 | 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 2/22/65. |
2226519.cif 2226519.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. |
2226519.cif 2226519.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226519.cif 2226519.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. | 2226519.cif 2226519.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226519.cif 2226519.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226519.cif 2226519.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226519.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.