Crystallography Open Database

Information card for entry 1508854

Preview

Coordinates	1508854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H52 S
Calculated formula	C69 H52 S
SMILES	S(C(=C\1C(=C(c2ccccc2)c2ccccc12)c1ccccc1)\c1ccccc1)C(=C\C=C1C(=C(c2ccccc2)C(=C1c1ccccc1)c1ccccc1)c1ccccc1)\c1c(cc(cc1C)C)C
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	10.4792 ± 0.0008 Å
b	13.4657 ± 0.0011 Å
c	20.0797 ± 0.0014 Å
α	70.764 ± 0.007°
β	77.704 ± 0.006°
γ	82.037 ± 0.007°
Cell volume	2606.7 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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