Crystallography Open Database

Information card for entry 7157724

Preview

Coordinates	7157724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H15 F2 N
Calculated formula	C27 H15 F2 N
SMILES	Fc1ccc(C#CC(=N\c2ccc3c(c2)cccc3)\C#Cc2ccc(F)cc2)cc1
Title of publication	Palladium-catalyzed double coupling reaction of terminal alkynes with isocyanides: a direct approach to symmetrical <i>N</i>-aryl dialkynylimines.
Authors of publication	Xi, Zhi-Wei; He, Yan; Liu, Li-Qiu; Wang, Ying-Chun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	40
Pages of publication	8089 - 8093
a	5.8348 ± 0.0003 Å
b	14.7954 ± 0.0009 Å
c	21.5626 ± 0.0013 Å
α	90°
β	92.427 ± 0.005°
γ	90°
Cell volume	1859.79 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
258964 (current)	2020-11-06	cif/ Updating files of 7157722, 7157723, 7157724 Original log message: Adding full bibliography for 7157722--7157724.cif.	7157724.cif
256847	2020-09-30	cif/ Adding structures of 7157722, 7157723, 7157724 via cif-deposit CGI script.	7157724.cif