Crystallography Open Database

Information card for entry 7240401

Preview

Coordinates	7240401.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-fluoro-1,2-diiodo-3-[(4-methoxyphenyl)ethynyl]benzene
Formula	C15 H9 F I2 O
Calculated formula	C15 H9 F I2 O
SMILES	Ic1c(I)c(cc(F)c1)C#Cc1ccc(OC)cc1
Title of publication	Palladium-catalyzed highly regioselective mono and double Sonogashira cross-coupling reactions of 5-substituted-1,2,3-triiodobenzene under ambient conditions
Authors of publication	Al-Zoubi, Raed M.; Al-Omari, Mothana K.; Al-Jammal, Walid K.; Ferguson, Michael J.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	28
Pages of publication	16366 - 16376
a	4.1529 ± 0.00008 Å
b	11.4859 ± 0.0002 Å
c	30.5943 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1459.34 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.015
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0379
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257961 (current)	2020-10-06	cif/ Updating files of 7240398, 7240399, 7240400, 7240401 Original log message: Adding full bibliography for 7240398--7240401.cif.	7240401.cif
251173	2020-04-25	cif/ Adding structures of 7240398, 7240399, 7240400, 7240401 via cif-deposit CGI script.	7240401.cif