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Information card for entry 1503675
Preview
| Coordinates | 1503675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H65 N4 O26.5 S4 |
|---|---|
| Calculated formula | C52 H44 N4 O26.5 S4 |
| SMILES | S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[n+]12ccccc1c1[n+](cccc1)CC2.[n+]12ccccc1c1[n+](cccc1)CC2.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning. |
| Authors of publication | Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2009 |
| Journal volume | 52 |
| Journal issue | 20 |
| Pages of publication | 6402 - 6412 |
| a | 13.699 ± 0.005 Å |
| b | 13.796 ± 0.005 Å |
| c | 15.189 ± 0.006 Å |
| α | 88.402 ± 0.011° |
| β | 77.838 ± 0.006° |
| γ | 81.671 ± 0.01° |
| Cell volume | 2776.6 ± 1.8 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.1057 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.1784 |
| Weighted residual factors for all reflections included in the refinement | 0.2027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1503675.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503675.cif |
| 38973 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503675 via cif-deposit CGI script. |
1503675.cif |
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Users of the data should acknowledge the original authors of the
structural data.