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Information card for entry 4100029
Preview
| Coordinates | 4100029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | catechin |
|---|---|
| Chemical name | (+)-catechin |
| Formula | C15 H23 O10.5 |
| Calculated formula | C15 H15 O10.5 |
| Title of publication | A Combined Solid-State NMR and Synchrotron X-ray Diffraction Powder Study on the Structure of the Antioxidant (+)-Catechin 4.5-hydrate. |
| Authors of publication | Harper, James K.; Doebbler, Jennifer A.; Jacques, Elisabeth; Grant, David M.; Von Dreele, Robert B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Journal issue | 9 |
| Pages of publication | 2928 - 2937 |
| a | 22.16888 ± 0.00019 Å |
| b | 4.71127 ± 0.00005 Å |
| c | 20.16462 ± 0.00023 Å |
| α | 90° |
| β | 126.403 ± 0.0005° |
| γ | 90° |
| Cell volume | 1695.1 ± 0.03 Å3 |
| Ambient diffraction temperature | 295 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 |
| RFsqd | 0.2215 |
| Goodness-of-fit parameter for all reflections | 1.36 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.813386 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 1314 (current) | 2025-07-01 | cif/ Adding structures of 4100029 via cif-deposit CGI script. |
4100029.cif |
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