Crystallography Open Database

Information card for entry 8106376

Preview

Coordinates	8106376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H20 F6 N2 S2
Calculated formula	C33 H20 F6 N2 S2
SMILES	c1ccc2c(c1)ncc(c2)c1cc(c(C)s1)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c1)c1cc2c(cccc2)nc1
Title of publication	Structure and photochromism of 1,2-bis[2-methyl-5-(3-quinolyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene, C33H20F6N2S2
Authors of publication	Lv, Junfei; Li, Hui; Pu, Shouzhi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	999 - 1002
a	13.418 ± 0.004 Å
b	13.876 ± 0.004 Å
c	15.182 ± 0.004 Å
α	90°
β	98.211 ± 0.003°
γ	90°
Cell volume	2797.7 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0803
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
279822 (current)	2022-12-09	cif/ Adding structures of 8106376 via cif-deposit CGI script.	8106376.cif