Crystallography Open Database

Information card for entry 1508853

Preview

Coordinates	1508853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H30 F6 S
Calculated formula	C52 H30 F6 S
SMILES	S1/C(=C\C=C2C(=C(c3ccc(F)cc3)C(=C2c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)c2ccccc2C(=C1c1ccc(F)cc1)c1ccc(F)cc1
Title of publication	Catalytic C-h and C-s bond activation of thiophenes.
Authors of publication	Li, Jing; Huang, Huanan; Liang, Weihong; Gao, Qun; Duan, Zheng
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	2
Pages of publication	282 - 285
a	11.2017 ± 0.0006 Å
b	12.1697 ± 0.0006 Å
c	15.1195 ± 0.0007 Å
α	85.32 ± 0.004°
β	82.624 ± 0.004°
γ	72.927 ± 0.004°
Cell volume	1951.88 ± 0.17 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0508
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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