Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039360
Preview
| Coordinates | 7039360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H33 Cl2 Cu N5 O8 |
|---|---|
| Calculated formula | C44 H33 Cl2 Cu N5 O8 |
| SMILES | c12cccc(C#Cc3ccccc3)[n]2[Cu]23([N](C1)(Cc1cccc(C#Cc4ccccc4)[n]21)Cc1cccc(C#Cc2ccccc2)[n]31)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Synthesis and structural analyses of phenylethynyl-substituted tris(2-pyridylmethyl)amines and their copper(ii) complexes. |
| Authors of publication | Lim, Jaebum; Lynch, Vincent M.; Edupuganti, Ramakrishna; Ellington, Andrew; Anslyn, Eric V. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 26 |
| Pages of publication | 10585 - 10598 |
| a | 12.707 ± 0.0014 Å |
| b | 13.155 ± 0.0015 Å |
| c | 14.596 ± 0.002 Å |
| α | 116.759 ± 0.003° |
| β | 107.16 ± 0.003° |
| γ | 90.037 ± 0.004° |
| Cell volume | 2056 ± 0.4 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.1118 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.2074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.283 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039360.cif |
| 185335 | 2016-08-07 | cif/ Updating files of 7039356, 7039357, 7039358, 7039359, 7039360, 7039361 Original log message: Adding full bibliography for 7039356--7039361.cif. |
7039360.cif |
| 183196 | 2016-06-01 | cif/ Adding structures of 7039356, 7039357, 7039358, 7039359, 7039360, 7039361 via cif-deposit CGI script. |
7039360.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.