Crystallography Open Database

Information card for entry 4035120

Preview

Coordinates	4035120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H24 F8 N4
Calculated formula	C44 H24 F8 N4
SMILES	n1c(/C(=C(/c2c3c(nc(n2)c2ccc(cc2)C(F)(F)F)cccc3)c2ccc(F)cc2)c2ccc(F)cc2)c2c(nc1c1ccc(C(F)(F)F)cc1)cccc2
Title of publication	Facile Synthesis of π-Conjugated Quinazoline-Substituted Ethenes from 2-Ethynylanilines and Benzonitriles under Transition-Metal-Free Conditions.
Authors of publication	Wang, Xu; Li, Jiawei; Huang, Yubing; Zhu, Jiayi; Hu, Rongrong; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10453 - 10464
a	13.808 ± 0.003 Å
b	16.82 ± 0.003 Å
c	16.316 ± 0.003 Å
α	90°
β	108.35 ± 0.03°
γ	90°
Cell volume	3596.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.096
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.2112
Weighted residual factors for all reflections included in the refinement	0.2351
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
226606 (current)	2019-11-11	cif/ Adding structures of 4035120 via cif-deposit CGI script.	4035120.cif