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Information card for entry 4513681
Preview
| Coordinates | 4513681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4 |
|---|---|
| Formula | C15 H12 O6 |
| Calculated formula | C15 H12 O6 |
| SMILES | O.Oc1c(O)c2c(oc(c3ccccc3)cc2=O)cc1O |
| Title of publication | Insight into the Phase Transformation among Various Solid Forms of Baicalein |
| Authors of publication | Zhu, Bingqing; Wang, Jian-Rong; Mei, Xuefeng |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4959 |
| a | 7.8486 ± 0.0013 Å |
| b | 9.7046 ± 0.0016 Å |
| c | 10.4672 ± 0.0019 Å |
| α | 104.171 ± 0.01° |
| β | 110.512 ± 0.01° |
| γ | 107.425 ± 0.01° |
| Cell volume | 655.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513681.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513681.cif |
| 170007 | 2015-11-04 | cif/ Adding structures of 4513681 via cif-deposit CGI script. |
4513681.cif |
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Users of the data should acknowledge the original authors of the
structural data.