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Information card for entry 2105443
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| Coordinates | 2105443.cif |
|---|---|
| Structure factors | 2105443.hkl |
| Original IUCr paper | HTML |
| Common name | alpha-cyclodextrin 1-undecanol hydrate |
|---|---|
| Formula | C80.75 H175.5 O82.25 |
| Calculated formula | C80.8 H174.45 O81.8 |
| 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 | 28.7452 ± 0.0004 Å |
| b | 27.0276 ± 0.0004 Å |
| c | 15.7252 ± 0.0001 Å |
| α | 90° |
| β | 95.827 ± 0.001° |
| γ | 90° |
| Cell volume | 12154 ± 0.3 Å3 |
| Cell temperature | 20 K |
| Ambient diffraction temperature | 20 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 | 0.1486 |
| Residual factor for significantly intense reflections | 0.1237 |
| Weighted residual factors for significantly intense reflections | 0.2876 |
| Weighted residual factors for all reflections included in the refinement | 0.3089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.4616 Å |
| Diffraction radiation type | neutron |
| 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. |
2105443.cif 2105443.hkl |
| 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. |
2105443.cif 2105443.hkl |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2105443.cif 2105443.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. |
2105443.cif 2105443.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105443.cif 2105443.hkl |
| 85343 | 2013-05-07 | cif/ Adding structures of 2105443, 2105444, 2105445 via cif-deposit CGI script. |
2105443.cif |
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Users of the data should acknowledge the original authors of the
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