Information card for entry 7229701

Structure parameters

• 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: 9.179 ± 0.002 Å
• b: 10.697 ± 0.001 Å
• c: 25.42 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2495.9 ± 0.6 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.8266 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No