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Information card for entry 2105864
Preview
| Coordinates | 2105864.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | β-cyclodextrin DMF 12.5 hydrate |
|---|---|
| Chemical name | cycloheptaamylose dimethylformamide 12.5-hydrate |
| Formula | C45 H102 N O48.5 |
| Calculated formula | C45 H94 N O48.5 |
| Title of publication | β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing |
| Authors of publication | Granero-García, Rubén; Fabbiani, Francesca P. A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 586 - 594 |
| a | 15.5 ± 0.003 Å |
| b | 9.794 ± 0.002 Å |
| c | 21.689 ± 0.005 Å |
| α | 90° |
| β | 90.138 ± 0.003° |
| γ | 90° |
| Cell volume | 3292.5 ± 1.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2105864.cif |
| 115009 | 2014-06-01 | cif/ hkl/ Adding structures of 2105864 via cif-deposit CGI script. |
2105864.cif |
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Users of the data should acknowledge the original authors of the
structural data.