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Information card for entry 7205628
Preview
| Coordinates | 7205628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H56 N6 O20 S4 |
|---|---|
| Calculated formula | C64 H56 N6 O20 S4 |
| SMILES | S(=O)(=O)([O-])c1cc2Cc3c(O)c(Cc4c(O)c(cc(S(=O)(=O)[O-])c4)Cc4c(O)c(Cc(c1)c2O)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3.n1c2c3[nH+]cccc3ccc2ccc1.[nH+]1c2c3ncccc3ccc2ccc1.n1c2c3[nH+]cccc3ccc2ccc1.[OH2][H+][OH2].O.O |
| Title of publication | Supramolecular versatility in the solid-state complexes of para-sulphonatocalix[4]arene with phenanthroline |
| Authors of publication | Leśniewska, Barbara; Danylyuk, Oksana; Suwinska, Kinga; Wojciechowski, Tomasz; Coleman, Anthony W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3265 |
| a | 14.4679 ± 0.0009 Å |
| b | 15.7447 ± 0.0007 Å |
| c | 15.7561 ± 0.0009 Å |
| α | 99.217 ± 0.003° |
| β | 108.401 ± 0.002° |
| γ | 112.951 ± 0.002° |
| Cell volume | 2966.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1381 |
| Residual factor for significantly intense reflections | 0.0857 |
| Weighted residual factors for significantly intense reflections | 0.1791 |
| Weighted residual factors for all reflections included in the refinement | 0.2002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180387 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56. |
7205628.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205628.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205628.cif |
| 20976 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205628, 7205629, 7205630, 7205631 via cif-deposit CGI script. |
7205628.cif |
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Users of the data should acknowledge the original authors of the
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