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Information card for entry 1515509
Preview
| Coordinates | 1515509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H64 F24 N10 O4 P4 |
|---|---|
| Calculated formula | C66 H64 F24 N10 O4 P4 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC(=O)C.CC(=O)C.C1n2cc[n+](c2)c2ccc(cc2)n2cc[n+](c2)Cc2ccc(cc2)Cn2cc[n+](c2)c2ccc(cc2)n2cc[n+](c2)Cc2ccc1cc2.COc1ccc2c(c1)c1c([nH]2)c2c(cc1)c1c([nH]2)ccc(c1)OC |
| Title of publication | A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly |
| Authors of publication | Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 494 |
| a | 17.5254 ± 0.0002 Å |
| b | 12.7345 ± 0.0001 Å |
| c | 30.6082 ± 0.0004 Å |
| α | 90° |
| β | 90.6673 ± 0.0006° |
| γ | 90° |
| Cell volume | 6830.59 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for all reflections | 0.1591 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8531 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515509.cif |
| 111843 | 2014-04-28 | cif/ Adding structures of 1515503, 1515504, 1515505, 1515506, 1515507, 1515508, 1515509, 1515510, 1515511, 1515512, 1515513, 1515514, 1515515, 1515516 via cif-deposit CGI script. |
1515509.cif |
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Users of the data should acknowledge the original authors of the
structural data.