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Information card for entry 4503537
Preview
| Coordinates | 4503537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C8 H8 O2 |
|---|---|
| Calculated formula | C8 H8 O2 |
| SMILES | C(=O)(c1ccc(cc1)O)C |
| Title of publication | Polymorphism in 4′-Hydroxyacetophenone: Structure and Energetics |
| Authors of publication | Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Piedade, Manuel E. Minas da |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 2419 |
| a | 7.72 ± 0.0015 Å |
| b | 8.36 ± 0.0017 Å |
| c | 11.28 ± 0.002 Å |
| α | 90° |
| β | 95.02 ± 0.03° |
| γ | 90° |
| Cell volume | 725.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0995 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4503537.cif |
| 179569 | 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 4/50/35. |
4503537.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503537.cif |
| 41615 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503537 via cif-deposit CGI script. |
4503537.cif |
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Users of the data should acknowledge the original authors of the
structural data.