Crystallography Open Database

Information card for entry 8107435

Preview

Coordinates	8107435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F6 S2
Calculated formula	C20 H14 F6 S2
SMILES	c1ccc2c(c1)sc(c2C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c1)C)C
Title of publication	Crystal structure of photochromic 3-(5-(2,5-dimethylthiophen-3-yl)-2,2,3,3,4,4-hexafluorocyclopentyl)-2-methylbenzo[b]-thiophene, C20H14F6S2
Authors of publication	Duan, Xianzhi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	343 - 344
a	8.6105 ± 0.0019 Å
b	11.027 ± 0.003 Å
c	11.485 ± 0.003 Å
α	87.191 ± 0.003°
β	69.13 ± 0.002°
γ	69.679 ± 0.002°
Cell volume	952 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
285032 (current)	2023-07-06	cif/ Adding structures of 8107435 via cif-deposit CGI script.	8107435.cif