Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7230053
Preview
| Coordinates | 7230053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H64 Cl Cu2 N7 O13 |
|---|---|
| Calculated formula | C64 H64 Cl Cu2 N7 O13 |
| SMILES | [Cu]12(Oc3ccccc3C=[N]2C2C(=[O]1)N(N(C=2C)C)c1ccccc1)OC(=O)c1cccc2ccccc12.[Cu]12(Oc3ccccc3C=[N]2C2C(=[O]1)N(N(C=2C)C)c1ccccc1)OC(=O)c1cccc2ccccc12.[NH+](CC)(CC)CC.Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Polynuclear ampyrone based 3d coordination clusters |
| Authors of publication | Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 10 |
| Pages of publication | 1411 |
| a | 13.4231 ± 0.0004 Å |
| b | 30.1689 ± 0.0009 Å |
| c | 14.2158 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5756.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228895 (current) | 2019-11-17 | cif/ Updating files of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 Original log message: Adding full bibliography for 7230048--7230057.cif. |
7230053.cif |
| 205859 | 2018-01-30 | cif/ Adding structures of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 via cif-deposit CGI script. |
7230053.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.