Crystallography Open Database

Information card for entry 7229795

Preview

Coordinates	7229795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F4 N2
Calculated formula	C20 H12 F4 N2
SMILES	c1(c(ccc(c1)/N=C/c1ccc(/C=N/c2cc(c(cc2)F)F)cc1)F)F
Title of publication	Structural and computational understanding of weak interactions in “bridge-flipped” isomeric tetrafluoro-bis-benzylideneanilines
Authors of publication	Dhingra, Shallu; Barman, Dibya Jyoti; Yadav, Hare Ram; Eyyathiyil, Jusaina; Bhowmik, Prasanta; Kaur, Parmeet; Adhikari, Debashis; Roy Choudhury, Angshuman
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	6
Pages of publication	716
a	4.621 ± 0.0004 Å
b	14.858 ± 0.0014 Å
c	11.0496 ± 0.0009 Å
α	90°
β	94.614 ± 0.008°
γ	90°
Cell volume	756.19 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1031
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1846
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
229010 (current)	2019-11-17	cif/ Updating files of 7229788, 7229789, 7229790, 7229791, 7229792, 7229793, 7229794, 7229795, 7229796, 7229797, 7229798 Original log message: Adding full bibliography for 7229788--7229798.cif.	7229795.cif
204534	2017-12-27	cif/ Adding structures of 7229788, 7229789, 7229790, 7229791, 7229792, 7229793, 7229794, 7229795, 7229796, 7229797, 7229798 via cif-deposit CGI script.	7229795.cif