Crystallography Open Database

Information card for entry 4036494

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Coordinates	4036494.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-azobenzene-F
Chemical name	(Z)-1-(2-fluorophenyl)-2-phenyldiazene
Formula	C12 H9 F N2
Calculated formula	C12 H9 F N2
SMILES	c1c(/N=N\c2c(F)cccc2)cccc1
Title of publication	Conformational Dynamics of o-Fluoro-Substituted Z-Azobenzene.
Authors of publication	Rastogi, S. K.; Rogers, R. A.; Shi, J.; Gao, C.; Rinaldi, P. L.; Brittain, W. J.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	22
Pages of publication	11485 - 11490
a	8.036 ± 0.002 Å
b	23.367 ± 0.006 Å
c	11.456 ± 0.003 Å
α	90°
β	104.521 ± 0.009°
γ	90°
Cell volume	2082.5 ± 0.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.261
Residual factor for significantly intense reflections	0.1127
Weighted residual factors for significantly intense reflections	0.323
Weighted residual factors for all reflections included in the refinement	0.4278
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234769 (current)	2019-11-23	cif/ Adding structures of 4036494 via cif-deposit CGI script.	4036494.cif