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Information card for entry 2105444
Preview
| Coordinates | 2105444.cif |
|---|---|
| Structure factors | 2105444.hkl |
| Original IUCr paper | HTML |
| Common name | alpha-cyclodextrin undecanol complex (water solvate) |
|---|---|
| Formula | C79.46 H120.12 O73.55 |
| Calculated formula | C79.678 H121.054 O74.048 |
| Title of publication | A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K |
| Authors of publication | Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 214 - 227 |
| a | 28.725 ± 0.003 Å |
| b | 27.195 ± 0.003 Å |
| c | 15.838 ± 0.002 Å |
| α | 90° |
| β | 95.92 ± 0.01° |
| γ | 90° |
| Cell volume | 12306 ± 2 Å3 |
| Cell temperature | 277 ± 2 K |
| Ambient diffraction temperature | 277 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.2237 |
| Weighted residual factors for all reflections included in the refinement | 0.2264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.237 |
| Diffraction radiation wavelength | 0.9726 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180913 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/54. |
2105444.cif 2105444.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105444.cif 2105444.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2105444.cif 2105444.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105444.cif 2105444.hkl |
| 85343 | 2013-05-07 | cif/ Adding structures of 2105443, 2105444, 2105445 via cif-deposit CGI script. |
2105444.cif |
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