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Information card for entry 2108383
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| Coordinates | 2108383.cif |
|---|---|
| Structure factors | 2108383.hkl |
| Original paper (by DOI) | HTML |
| Formula | C15 H12 O9.5 |
|---|---|
| Calculated formula | C15 H12 O9.5 |
| SMILES | O1[C@H]([C@H](O)C(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)cc1.O.O.O |
| Title of publication | Taxifolin tubes: crystal engineering and characteristics |
| Authors of publication | Terekhov, Roman P.; Selivanova, Irina A.; Tyukavkina, Nonna A.; Shylov, Genadiy V.; Utenishev, Andrey N.; Porozov, Yuri B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 23.2416 ± 0.0014 Å |
| b | 5.2305 ± 0.0003 Å |
| c | 25.4061 ± 0.0014 Å |
| α | 90° |
| β | 102.634 ± 0.005° |
| γ | 90° |
| Cell volume | 3013.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1635 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2108383.cif 2108383.hkl |
| 214143 | 2019-03-16 | cif/ hkl/ Adding structures of 2108383 via cif-deposit CGI script. |
2108383.cif 2108383.hkl |
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Users of the data should acknowledge the original authors of the
structural data.