Crystallography Open Database

Information card for entry 8106830

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Coordinates	8106830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 F6 O S2
Calculated formula	C29 H22 F6 O S2
SMILES	CCOc1ccc(cc1)c1cc(c(C)s1)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c1)c1ccccc1
Title of publication	Crystal structure of photochromic 1-(2-methyl-5-phenyl-3-thienyl-2-[2-methyl-5-(4-ethoxylphenyl)-3-thienyl] 3,3,4,4,5,5-hexafluoro-cyclopent-1-ene, C29H22F6OS2
Authors of publication	Fan, Congbin; Fu, Yinglong; Pu, Shouzhi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	215 - 217
a	6.4504 ± 0.0002 Å
b	16.9752 ± 0.0004 Å
c	22.8762 ± 0.0006 Å
α	90°
β	91.779 ± 0.001°
γ	90°
Cell volume	2503.66 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
281650 (current)	2023-03-06	cif/ Adding structures of 8106830 via cif-deposit CGI script.	8106830.cif