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Information card for entry 7113390
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| Coordinates | 7113390.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Tetrakis(pyridine)copper(ii) 1,3,5-tris(4-sulfophenyl)benzene pyridine solvate |
|---|---|
| Formula | C113 H95 Cu3 N13 O18 S6 |
| Calculated formula | C114 H96 Cu3 N12 O18 S6 |
| SMILES | S1(=O)(=O)c2ccc(c3cc4c5ccc(S(=O)(=O)O[Cu]([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)OS(=O)(c6ccc(cc6)c6cc(c7ccc(S(=O)(O[Cu]([n]8ccccc8)([n]8ccccc8)([n]8ccccc8)([n]8ccccc8)OS(=O)(=O)c8ccc(cc8)c(c4)c3)=O)cc7)cc(c3ccc(S(=O)(O[Cu]([n]4ccccc4)(O1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)=O)cc3)c6)=O)cc5)cc2.c1ccccc1 |
| Title of publication | A neutral self-assembled coordination cage organized for inclusion of aromatic guests. |
| Authors of publication | Mahmoudkhani, Amir H.; Côté, Adrien P; Shimizu, George K. H. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2004 |
| Journal issue | 23 |
| Pages of publication | 2678 - 2679 |
| a | 20.324 ± 0.005 Å |
| b | 20.324 ± 0.005 Å |
| c | 47.623 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 120 ± 0.005° |
| Cell volume | 17036 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.1239 |
| Residual factor for significantly intense reflections | 0.1096 |
| Weighted residual factors for significantly intense reflections | 0.3136 |
| Weighted residual factors for all reflections included in the refinement | 0.3288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180247 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33. |
7113390.cif |
| 114619 | 2014-05-28 | cif/ Adding structures of 7113390 via cif-deposit CGI script. |
7113390.cif |
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