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Information card for entry 7054211
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| Coordinates | 7054211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | para-sulfonatocalix(8)arene / 1,2-cis-cyclohexanediammonium cation |
|---|---|
| Formula | C80 H104 N8 O40 S8 |
| Calculated formula | C80 H104 N8 O40 S8 |
| SMILES | c1(cc2c(c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[NH3+][C@@H]1[C@H]([NH3+])CCCC1.[C@H]1([C@@H](CCCC1)[NH3+])[NH3+].O.O.O.O.[NH3+][C@H]1[C@@H]([NH3+])CCCC1.[NH3+][C@H]1[C@@H]([NH3+])CCCC1.O.O.O.O |
| Title of publication | Conformational extremes in the supramolecular assemblies of para-sulfonato-calix[8]arene |
| Authors of publication | Perret, Florent; Bonnard, Vanessa; Danylyuk, Oksana; Suwinska, Kinga; Coleman, Anthony W. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 7 |
| Pages of publication | 987 |
| a | 12.5225 ± 0.0001 Å |
| b | 25.6792 ± 0.0003 Å |
| c | 14.5478 ± 0.0002 Å |
| α | 90 ± 0.001° |
| β | 102.421 ± 0.001° |
| γ | 90 ± 0.001° |
| Cell volume | 4568.61 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.2641 |
| Residual factor for significantly intense reflections | 0.235 |
| Weighted residual factors for significantly intense reflections | 0.6173 |
| Weighted residual factors for all reflections included in the refinement | 0.6225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.689 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180096 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42. |
7054211.cif |
| 114144 | 2014-05-22 | cif/ Adding structures of 7054210, 7054211 via cif-deposit CGI script. |
7054211.cif |
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Users of the data should acknowledge the original authors of the
structural data.