Crystallography Open Database

Information card for entry 1508855

Preview

Coordinates	1508855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H35 F4 S
Calculated formula	C44 H35 F4 S
SMILES	S1/C(=C\C=C2C(=C(c3ccc(F)cc3)C(=C2c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)c2c(cc(cc2C)C)C1.CCCCCC
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	9.3242 ± 0.0002 Å
b	20.5863 ± 0.0004 Å
c	20.4716 ± 0.0004 Å
α	90°
β	92.4025 ± 0.0019°
γ	90°
Cell volume	3926.09 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	4
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	0.092
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2294
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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