Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117453
Preview
| Coordinates | 7117453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C146 H128 B4 Cl12 Cu4 F16 N12 P4 |
|---|---|
| Calculated formula | C146 H128 B4 Cl12 Cu4 F16 N12 P4 |
| SMILES | [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12=C3CCCCC3=C3P41([Cu]15([n]6c2cccc6)[n]2c(C6=C7CCCCC7=C([P]6([Cu]41([N]#Cc1ccc(C#CCCCCC#Cc4ccc(C#[N][Cu]678[n]9c(C%10=C%11CCCCC%11=C%11c%12[n](cccc%12)[Cu]8(P7%10%11c7ccccc7)([P]7(C(=C8CCCCC8=C7c7ncccc7)c7[n]6cccc7)c6ccccc6)[N]#Cc6ccc(C#CCCCCC#Cc7ccc(C#[N]5)cc7)cc6)cccc9)cc4)cc1)[n]1c3cccc1)c1ccccc1)c1ncccc1)cccc2)c1ccccc1.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl.ClCCl.ClCCl |
| 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 | 13.887 ± 0.002 Å |
| b | 15.375 ± 0.002 Å |
| c | 18.799 ± 0.002 Å |
| α | 101.562 ± 0.004° |
| β | 105.589 ± 0.004° |
| γ | 101.967 ± 0.004° |
| Cell volume | 3639.7 ± 0.8 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 | 0.1133 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.1992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117453.cif |
| 176428 | 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. |
7117453.cif |
| 141482 | 2015-07-09 | cif/ Adding structures of 7117449, 7117450, 7117451, 7117452, 7117453, 7117454 via cif-deposit CGI script. |
7117453.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.