Crystallography Open Database

Information card for entry 7108949

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Coordinates	7108949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 F6 S
Calculated formula	C31 H26 F6 S
SMILES	s1c(C(C)C)c2c3c(c(c(C(C)C)c2c1c1ccccc1)/C=C/c1ccccc1)C(F)(F)C(F)(F)C3(F)F
Title of publication	Thermal bleaching reactions of photochromic diarylethenes with thiophene-S,S-dioxide for a light-starting irreversible thermosensor
Authors of publication	Hiroaki Shoji; Seiya Kobatake
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2362
a	38.047 ± 0.004 Å
b	6.0219 ± 0.0006 Å
c	23.213 ± 0.003 Å
α	90°
β	101.266 ± 0.003°
γ	90°
Cell volume	5216 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2012
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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