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Information card for entry 2105445
Preview
Coordinates | 2105445.cif |
---|---|
Structure factors | 2105445.hkl |
Original IUCr paper | HTML |
Common name | alpha-cyclodextrin n-decanol hydrate |
---|---|
Formula | C78.5 H86.4 O73.2 |
Calculated formula | C78.53 H86.407 O73.153 |
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 | 28.712 ± 0.003 Å |
b | 27.267 ± 0.003 Å |
c | 15.79 ± 0.002 Å |
α | 90° |
β | 95.4 ± 0.01° |
γ | 90° |
Cell volume | 12307 ± 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 | 0.089 |
Residual factor for significantly intense reflections | 0.0889 |
Weighted residual factors for significantly intense reflections | 0.2574 |
Weighted residual factors for all reflections included in the refinement | 0.2581 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.463 |
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. |
2105445.cif 2105445.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. |
2105445.cif 2105445.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. |
2105445.cif 2105445.hkl |
88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105445.cif 2105445.hkl |
85343 | 2013-05-07 | cif/ Adding structures of 2105443, 2105444, 2105445 via cif-deposit CGI script. |
2105445.cif |
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Users of the data should acknowledge the original authors of the
structural data.