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Information card for entry 1507094
Preview
| Coordinates | 1507094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C71 H124 N2 O36 |
|---|---|
| Calculated formula | C70.988 H124 N2 O35.994 |
| SMILES | [C@@H]12CC(C[C@@H](CC1)C12N=N1)O.O1[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)O[C@H]2O[C@@H]([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]1[C@@H]([C@H]7OC)OC)COC)[C@@H]([C@H]6OC)OC)COC)[C@@H]([C@H]5OC)OC)COC)[C@@H]([C@H]4OC)OC)COC)[C@@H]([C@H]3OC)OC)COC)[C@@H]([C@H]2OC)OC)COC)OC)OC |
| Title of publication | Supramolecular recognition and structural elucidation of inclusion complexes of an achiral carbene precursor in beta- and permethylated beta-cyclodextrin. |
| Authors of publication | Mieusset, Jean-Luc; Krois, Daniel; Pacar, Mirjana; Brecker, Lothar; Giester, Gerald; Brinker, Udo H. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 1967 - 1970 |
| a | 11.188 ± 0.002 Å |
| b | 25.291 ± 0.002 Å |
| c | 29.152 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8249 ± 2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507094.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507094.cif |
| 51671 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507094 via cif-deposit CGI script. |
1507094.cif |
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Users of the data should acknowledge the original authors of the
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