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Information card for entry 7229696
Preview
| Coordinates | 7229696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-hydroxycyanobenzene |
|---|---|
| Formula | C7 H5 N O |
| Calculated formula | C7 H5 N O |
| SMILES | Oc1ccc(cc1)C#N |
| Title of publication | XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal. |
| Authors of publication | Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 3 |
| Pages of publication | 1984 - 1992 |
| a | 9.158 ± 0.002 Å |
| b | 10.658 ± 0.001 Å |
| c | 25.383 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2477.5 ± 0.6 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.8266 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229696.cif |
| 230949 | 2019-11-17 | cif/ Updating files of 7229694, 7229695, 7229696, 7229697, 7229698, 7229699, 7229700, 7229701, 7229702, 7229703 Original log message: Adding full bibliography for 7229694--7229703.cif. |
7229696.cif |
| 204181 | 2017-12-12 | cif/ Adding structures of 7229694, 7229695, 7229696, 7229697, 7229698, 7229699, 7229700, 7229701, 7229702, 7229703 via cif-deposit CGI script. |
7229696.cif |
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Users of the data should acknowledge the original authors of the
structural data.