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Information card for entry 7117454
Preview
| Coordinates | 7117454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H102 B0 Cl0 Cu4 F0 N12 P4 |
|---|---|
| Calculated formula | C108 H102 Cu4 N12 P4 |
| SMILES | [n]12c(C3=C4CCCCC4=C([P]3(c3ccccc3)[Cu]34([Cu]52([N]#CC)[n]2c(C6=C7CCCCC7=C(c7[n]3cccc7)P456c3ccccc3)cccc2)[N]#CCCCCCCC#[N][Cu]234[n]5c(C6=C7C(=C8P26(c2ccccc2)[Cu]4([n]2c8cccc2)([n]2c(C4=C6CCCCC6=C([P]34c3ccccc3)c3ncccc3)cccc2)[N]#CC)CCCC7)cccc5)c2ncccc2)cccc1 |
| 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 | 25.7551 ± 0.0014 Å |
| b | 20.5086 ± 0.0008 Å |
| c | 24.6987 ± 0.0014 Å |
| α | 90° |
| β | 95.409 ± 0.002° |
| γ | 90° |
| Cell volume | 12987.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1768 |
| Weighted residual factors for all reflections included in the refinement | 0.1932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 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. |
7117454.cif |
| 141482 | 2015-07-09 | cif/ Adding structures of 7117449, 7117450, 7117451, 7117452, 7117453, 7117454 via cif-deposit CGI script. |
7117454.cif |
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Users of the data should acknowledge the original authors of the
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