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Information card for entry 2105942
Preview
Coordinates | 2105942.cif |
---|---|
Structure factors | 2105942.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 wavelength | 1.4616 Å |
Diffraction radiation type | neutron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105942.cif 2105942.hkl |
180917 | 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 2/10/59. |
2105942.cif 2105942.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. |
2105942.cif 2105942.hkl |
119603 | 2014-07-08 | cif/ hkl/ Adding structures of 2105942, 2105943, 2105944 via cif-deposit CGI script. |
2105942.cif 2105942.hkl |
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Users of the data should acknowledge the original authors of the
structural data.