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Information card for entry 4510844
Preview
| Coordinates | 4510844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-phenoxyphenol |
|---|---|
| Formula | C12 H10 O2 |
| Calculated formula | C12 H10 O2 |
| SMILES | Oc1ccc(Oc2ccccc2)cc1 |
| Title of publication | 4-Phenoxyphenol: A Porous Molecular Material |
| Authors of publication | Thomas, Lynne H.; Cheung, Elaine; Jones, Andrew O. F.; Kallay, Andras A.; Lemée-Cailleau, Marie-Hélène; McIntyre, Garry J.; Wilson, Chick C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1746 |
| a | 29.0243 ± 0.0019 Å |
| b | 29.0243 ± 0.0019 Å |
| c | 5.8381 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4259.2 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.136 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| 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. |
4510844.cif |
| 179655 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510844.cif |
| 113563 | 2014-05-13 | cif/ Adding structures of 4510844 via cif-deposit CGI script. |
4510844.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.