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Information card for entry 1513211
Preview
| Coordinates | 1513211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H70 O39 |
|---|---|
| Calculated formula | C43 H70 O39 |
| SMILES | O.O1[C@@H]2C[C@@H](CO)[C@H](O[C@@H]3O[C@H]([C@H](O[C@@H]4O[C@H]([C@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@H]([C@H](O[C@@H]7O[C@H]([C@H](O[C@@H]8O[C@H]([C@H]1[C@@H](O)[C@@H]8O)CO)[C@@H](O)[C@@H]7O)CO)[C@H]([C@@H]6O)O)CO)[C@@H](O)[C@@H]5O)CO)[C@@H](O)[C@@H]4O)CO)[C@@H](O)[C@@H]3O)CO)[C@@H](O)[C@@H]2O.O.O.O.O |
| Title of publication | Macromolecular ensembles of cyclodextrin crystallohydrates and clathrates ‒ experimental and theoretical gas ‒ and condense phase study |
| Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
| Journal of publication | International Journal of Biological Macromolecules |
| Year of publication | 2014 |
| Journal volume | 64 |
| Pages of publication | 383 - 391 |
| a | 15.1625 ± 0.0012 Å |
| b | 10.255 ± 0.0008 Å |
| c | 20.9687 ± 0.0017 Å |
| α | 90° |
| β | 110.479 ± 0.003° |
| γ | 90° |
| Cell volume | 3054.4 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1089 |
| Residual factor for significantly intense reflections | 0.0957 |
| Weighted residual factors for significantly intense reflections | 0.26 |
| Weighted residual factors for all reflections included in the refinement | 0.279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202445 (current) | 2017-10-31 | cif/1/51/32/ Updating bibliography in entries 1513210, 1513211, 1513212. |
1513211.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. |
1513211.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1513211.cif |
| 91962 | 2014-01-02 | cif/1/51/32/ Fixing bibliographies for CIFs 1513210, 1513211 and 1513212: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Moving DOIs to appropriate tag. |
1513211.cif |
| 91959 | 2014-01-01 | cif/ Adding structures of 1513211 via cif-deposit CGI script. |
1513211.cif |
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Users of the data should acknowledge the original authors of the
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