Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117451
Preview
| Coordinates | 7117451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C172 H140 B0 Cl0 Cu4 F0 N12 P4 |
|---|---|
| Calculated formula | C172 H140 Cu4 N12 P4 |
| SMILES | C12=C3CCCCC3=C3c4[n](cccc4)[Cu]456P13(c1ccccc1)[Cu]5([n]1c2cccc1)([n]1c(C2=C3CCCCC3=C([P]42c2ccccc2)c2ncccc2)cccc1)[N]#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#CCCCCC#Cc1ccc(/C=C/c2ccc(C#[N][Cu]345[n]7c(C8=C9C(=C%10P38(c3ccccc3)[Cu]5([n]3c%10cccc3)([n]3c(C5=C8CCCCC8=C([P]45c4ccccc4)c4ncccc4)cccc3)[N]#Cc3ccc(cc3)/C=C/c3ccc(cc3)C#CCCCCC#Cc3ccc(/C=C/c4ccc(C#[N]6)cc4)cc3)CCCC9)cccc7)cc2)cc1 |
| Title of publication | Supramolecular metallacycles with a 'pseudo double-paracyclophane' structure based on flexible π-conjugated linkers. |
| Authors of publication | Shen, W.; El Sayed Moussa, M.; Yao, Y.; Lescop, C. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 58 |
| Pages of publication | 11560 - 11563 |
| a | 15.705 ± 0.002 Å |
| b | 17.816 ± 0.002 Å |
| c | 21.535 ± 0.002 Å |
| α | 107.871 ± 0.004° |
| β | 104.457 ± 0.004° |
| γ | 97.386 ± 0.004° |
| Cell volume | 5413.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1413 |
| Residual factor for significantly intense reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.217 |
| Weighted residual factors for all reflections included in the refinement | 0.2346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117451.cif |
| 141482 | 2015-07-09 | cif/ Adding structures of 7117449, 7117450, 7117451, 7117452, 7117453, 7117454 via cif-deposit CGI script. |
7117451.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.