Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021406
Preview
| Coordinates | 2021406.cif |
|---|---|
| Structure factors | 2021406.hkl |
| Original IUCr paper | HTML |
| Common name | beta-cyclodextrin‒chlorogenic acid |
|---|---|
| Chemical name | β-Cyclodextrin‒chlorogenic acid‒water (2/2/17) |
| Formula | C116 H192.8 O105 |
| Calculated formula | C116 H192.8 O105 |
| Title of publication | Inclusion complex of β-cyclodextrin with coffee chlorogenic acid: new insights from a combined crystallographic and theoretical study |
| Authors of publication | Aree, Thammarat |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 15 - 21 |
| a | 19.0698 ± 0.0003 Å |
| b | 24.1017 ± 0.0005 Å |
| c | 31.0577 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14274.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.1279 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1615 |
| Weighted residual factors for all reflections included in the refinement | 0.1956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213461 (current) | 2019-02-03 | cif/ Updating files of 2021406 Original log message: Adding full bibliography for 2021406.cif. |
2021406.cif 2021406.hkl |
| 212399 | 2018-12-06 | cif/ hkl/ Adding structures of 2021406 via cif-deposit CGI script. |
2021406.cif 2021406.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.