Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019450
Preview
| Coordinates | 7019450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H27 Cl2 Cu N5 O8 |
|---|---|
| Calculated formula | C32 H27 Cl2 Cu N5 O8 |
| SMILES | [Cu]123([N](Cc4[n]1c1c(cc4)cccc1)(Cc1[n]2c2c(cc1)cccc2)Cc1[n]3c2c(cc1)cccc2)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | A tris(2-quinolylmethyl)amine scaffold that promotes hydrogen bonding within the secondary coordination sphere. |
| Authors of publication | Moore, Cameron M.; Szymczak, Nathaniel K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 26 |
| Pages of publication | 7886 - 7889 |
| a | 9.0679 ± 0.0002 Å |
| b | 11.0145 ± 0.0002 Å |
| c | 17.5571 ± 0.0012 Å |
| α | 78.358 ± 0.006° |
| β | 82.766 ± 0.006° |
| γ | 67.261 ± 0.005° |
| Cell volume | 1581.78 ± 0.13 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0875 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.2305 |
| Weighted residual factors for all reflections included in the refinement | 0.2385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019450.cif |
| 179898 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/94. |
7019450.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019450.cif |
| 62870 | 2012-07-09 | cif/ Adding structures of 7019448, 7019449, 7019450 via cif-deposit CGI script. |
7019450.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.