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Information card for entry 7117452
Preview
| Coordinates | 7117452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C176 H148 B4 Cl0 Cu4 F16 N12 P4 |
|---|---|
| Calculated formula | C176 H148 B4 Cu4 F16 N12 P4 |
| SMILES | [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12=C3CCCCC3=C3c4[n]([Cu]567P13(c1ccccc1)[Cu]5([n]1c2cccc1)([P]1(C(=C2CCCCC2=C1c1ncccc1)c1[n]7cccc1)c1ccccc1)[N]#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#CCCCCCCC#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#[N][Cu]123[n]5c(C7=C8C(=C9P27(c2ccccc2)[Cu]3([n]2c9cccc2)([P]2(C(=C3CCCCC3=C2c2ncccc2)c2[n]1cccc2)c1ccccc1)[N]#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#CCCCCCCC#Cc1ccc(cc1)/C=C/c1ccc(C#[N]6)cc1)CCCC8)cccc5)cccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| 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 | 15.582 ± 0.003 Å |
| b | 17.047 ± 0.002 Å |
| c | 22.619 ± 0.002 Å |
| α | 102.262 ± 0.003° |
| β | 104.435 ± 0.003° |
| γ | 102.171 ± 0.003° |
| Cell volume | 5460.5 ± 1.3 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 | 0.1014 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1874 |
| Weighted residual factors for all reflections included in the refinement | 0.1976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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. |
7117452.cif |
| 141482 | 2015-07-09 | cif/ Adding structures of 7117449, 7117450, 7117451, 7117452, 7117453, 7117454 via cif-deposit CGI script. |
7117452.cif |
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Users of the data should acknowledge the original authors of the
structural data.