Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228972
Preview
| Coordinates | 2228972.cif |
|---|---|
| Structure factors | 2228972.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua(6-bromopicolinato-κ^2^<i>N</i>,<i>O</i>)(nitrato- κ^2^<i>O</i>,<i>O</i>)copper(II) |
|---|---|
| Formula | C6 H7 Br Cu N2 O7 |
| Calculated formula | C6 H7 Br Cu N2 O7 |
| SMILES | [Cu]1(OC(=O)c2cccc(Br)[n]12)(ON(=O)=O)([OH2])[OH2] |
| Title of publication | Diaqua(6-bromopicolinato-κ^2^<i>N</i>,<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>)copper(II) |
| Authors of publication | Silva, Joana A.; Pereira Magalhães, Ana; Ramos Silva, Manuela; Sobral, Abílio J. F. N.; Pereira, Laura C. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m160 |
| a | 9.0791 ± 0.0014 Å |
| b | 14.035 ± 0.002 Å |
| c | 17.165 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2187.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0998 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2228972.cif 2228972.hkl |
| 181210 | 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 2/22/89. |
2228972.cif 2228972.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. |
2228972.cif 2228972.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228972.cif 2228972.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. | 2228972.cif 2228972.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228972.cif 2228972.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228972.cif 2228972.hkl |
| 11990 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228972 via cif-deposit CGI script. |
2228972.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.