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Information card for entry 4118382
Preview
| Coordinates | 4118382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C162 H234 N18 O75 P12 Pt6 S12 |
|---|---|
| Calculated formula | C150 H54 N18 O75 P12 Pt6 S12 |
| SMILES | c1cc2cc[n]1[Pt]([n]1ccc(cc1)c1c3SC4=C5Sc6c(S5)c5[nH]c6c6cc[n](cc6)[Pt]([n]6ccc(c7c8SC9=C%10Sc%11c([nH]c2c%11S%10)c2cc[n](cc2)[Pt]([n]2ccc(c%10c%11c(SC(=C%12Sc%13c(S%12)c([nH]c%13c%12cc[n](cc%12)[Pt]([n]%12ccc(c([nH]7)c8S9)cc%12)([P](CC)(CC)CC)[P](CC)(CC)CC)c7cc[n](cc7)[Pt]([n]7ccc5cc7)([P](CC)(CC)CC)[P](CC)(CC)CC)S%11)c(c5cc[n](cc5)[Pt]([n]5ccc(cc5)c([nH]1)c3S4)([P](CC)(CC)CC)[P](CC)(CC)CC)[nH]%10)cc2)([P](CC)(CC)CC)[P](CC)(CC)CC)cc6)([P](CC)(CC)CC)[P](CC)(CC)CC)([P](CC)(CC)CC)[P](CC)(CC)CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | A Metal-Directed Self-Assembled Electroactive Cage with Bis(pyrrolo)tetrathiafulvalene (BPTTF) Side Walls |
| Authors of publication | Sébastien Bivaud; Jean-Yves Balandier; Marcos Chas; Magali Allain; Sébastien Goeb; Marc Sallé |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11968 - 11970 |
| a | 41.62 ± 0.01 Å |
| b | 34.203 ± 0.004 Å |
| c | 19.61 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 27915 ± 16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for significantly intense reflections | 0.1862 |
| Weighted residual factors for all reflections included in the refinement | 0.5863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.927 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178954 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83. |
4118382.cif |
| 75907 | 2013-03-13 | cif/ Adding structures of 4118382 via cif-deposit CGI script. |
4118382.cif |
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Users of the data should acknowledge the original authors of the
structural data.