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Information card for entry 2105943
Preview
Coordinates | 2105943.cif |
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Structure factors | 2105943.hkl |
Original paper (by DOI) | HTML |
Common name | alpha-cyclodextrin undecanol complex (water solvate) |
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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 |
---|---|---|---|
181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105943.cif 2105943.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. |
2105943.cif 2105943.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. |
2105943.cif 2105943.hkl |
119603 | 2014-07-08 | cif/ hkl/ Adding structures of 2105942, 2105943, 2105944 via cif-deposit CGI script. |
2105943.cif 2105943.hkl |
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Users of the data should acknowledge the original authors of the
structural data.