Crystallography Open Database

Information card for entry 7240398

Preview

Coordinates	7240398.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-chloro-2-iodo-1,3-bis{[4-trifluoromethyl)phenyl]ethynyl}benzene
Formula	C24 H10 Cl F6 I
Calculated formula	C24 H10 Cl F6 I
SMILES	Ic1c(cc(Cl)cc1C#Cc1ccc(cc1)C(F)(F)F)C#Cc1ccc(cc1)C(F)(F)F
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	9.8013 ± 0.0012 Å
b	10.0715 ± 0.0012 Å
c	11.7314 ± 0.0014 Å
α	91.3034 ± 0.0015°
β	91.6389 ± 0.0014°
γ	111.561 ± 0.0014°
Cell volume	1075.9 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7240398.cif
251173	2020-04-25	cif/ Adding structures of 7240398, 7240399, 7240400, 7240401 via cif-deposit CGI script.	7240398.cif