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Information card for entry 7229695
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Coordinates | 7229695.cif |
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Original paper (by DOI) | HTML |
Common name | 4-hydroxycyanobenzene |
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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 | 9.147 ± 0.002 Å |
b | 10.64 ± 0.001 Å |
c | 25.365 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2468.6 ± 0.6 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0419 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.1081 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.8266 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
230949 (current) | 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. |
7229695.cif |
204181 | 2017-12-12 | cif/ Adding structures of 7229694, 7229695, 7229696, 7229697, 7229698, 7229699, 7229700, 7229701, 7229702, 7229703 via cif-deposit CGI script. |
7229695.cif |
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Users of the data should acknowledge the original authors of the
structural data.