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Information card for entry 1508202
Preview
| Coordinates | 1508202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Na4[TFA@CB].10TFA.12.5H2O |
|---|---|
| Chemical name | Na4[TFA@CB].10TFA.12.5H2O |
| Formula | C42 H52 F16.5 N8 Na2 O29.25 S2 |
| Calculated formula | C64 H69 F3 N16 Na3.75 O28.9515 S4 |
| SMILES | S(=O)(=O)([O-])CCCOc1c2ccccc2c(OCCCS(=O)(=O)[O-])c2c1CN1C3(N(C2)C(=O)N2C3(N(C1=O)CN1C3N(C2)C(=O)N2C3N(C1=O)CN1C3N(C2)C(=O)N2C3N(C1=O)CN1C3(N(C2)C(=O)N2C3(N(C1=O)Cc1c(C2)c(OCCCS(=O)(=O)[O-])c2c(c1OCCCS(=O)(=O)[O-])cccc2)C)C)C)C.OC(=O)C(F)(F)F.[Na+].[Na+].[Na+].[Na+].O.O.O |
| Title of publication | Acyclic cucurbit[n]uril molecular containers enhance the solubility and bioactivity of poorly soluble pharmaceuticals. |
| Authors of publication | Ma, Da; Hettiarachchi, Gaya; Nguyen, Duc; Zhang, Ben; Wittenberg, James B.; Zavalij, Peter Y.; Briken, Volker; Isaacs, Lyle |
| Journal of publication | Nature chemistry |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 503 - 510 |
| a | 19.457 ± 0.002 Å |
| b | 23.652 ± 0.002 Å |
| c | 29.876 ± 0.003 Å |
| α | 80.705 ± 0.001° |
| β | 87.973 ± 0.001° |
| γ | 75.36 ± 0.001° |
| Cell volume | 13128 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1235 |
| Residual factor for significantly intense reflections | 0.108 |
| Weighted residual factors for significantly intense reflections | 0.2313 |
| Weighted residual factors for all reflections included in the refinement | 0.2375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282761 (current) | 2023-04-20 | cif/1 Fixing some Z values and formulae |
1508202.cif |
| 176435 | 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. |
1508202.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508202.cif |
| 62748 | 2012-07-09 | cif/ Adding structures of 1508202 via cif-deposit CGI script. |
1508202.cif |
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