Crystallography Open Database

Information card for entry 7229696

Preview

Coordinates	7229696.cif
Original paper (by DOI)	HTML

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	9.158 ± 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 F_obs	No

Version history

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.	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