Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7113501
Preview
| Coordinates | 7113501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | nitrophenylcyclam copper(II) perchlorate |
|---|---|
| Chemical name | 1-(4-nitrophenyl)-1,4,8,11-tetraaza-cyclotetradecane copper(II) perchlorate |
| Formula | C16 H27 Cl2 Cu N5 O10 |
| Calculated formula | C16 H27 Cl2 Cu N5 O10 |
| SMILES | [Cu]123[N]4(CCC[NH]1CC[NH]2CCC[NH]3CC4)c1ccc(N(=O)=O)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | A two-channel molecular dosimeter for the optical detection of copper(II) |
| Authors of publication | Boiocchi, Massimo; Fabbrizzi, Luigi; Licchelli, Maurizio; Sacchi, Donatella; Vázquez, Miguel; Zampa, Cristina |
| Journal of publication | Chemical Communications |
| Year of publication | 2003 |
| Journal issue | 15 |
| Pages of publication | 1812 |
| a | 8.688 ± 0.012 Å |
| b | 13.153 ± 0.005 Å |
| c | 21.5 ± 0.02 Å |
| α | 90° |
| β | 108.05 ± 0.06° |
| γ | 90° |
| Cell volume | 2336 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1075 |
| Residual factor for significantly intense reflections | 0.0747 |
| Weighted residual factors for significantly intense reflections | 0.1936 |
| Weighted residual factors for all reflections included in the refinement | 0.2154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180249 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35. |
7113501.cif |
| 176864 | 2016-02-24 | cif/7/ Fixing bibliographies for entries 7103826 and 7113501. Marking the first as a duplicate of the latter. |
7113501.cif |
| 115094 | 2014-06-02 | cif/ Adding structures of 7113501 via cif-deposit CGI script. |
7113501.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.