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Information card for entry 4507480
Preview
| Coordinates | 4507480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H6 O2 |
|---|---|
| Calculated formula | C10 H6 O2 |
| SMILES | O=C1C=CC(=O)c2ccccc12 |
| Title of publication | Applications of Low Temperature Gradient Sublimation in Vacuo: Rapid Production of High Quality Crystals. The First Solvent-Free Crystals of Ethinyl Estradiol |
| Authors of publication | Karpinska, Jolanta; Erxleben, Andrea; McArdle, Patrick |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 1122 |
| a | 8.1933 ± 0.0003 Å |
| b | 7.7393 ± 0.0003 Å |
| c | 11.4405 ± 0.0004 Å |
| α | 90° |
| β | 94.486 ± 0.003° |
| γ | 90° |
| Cell volume | 723.22 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507480.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507480.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507480.cif |
| 85529 | 2013-05-07 | cif/ Adding structures of 4507480 via cif-deposit CGI script. |
4507480.cif |
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Users of the data should acknowledge the original authors of the
structural data.