Crystallography Open Database

Information card for entry 1502486

Preview

Coordinates	1502486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H52 Cl2 S
Calculated formula	C63 H52 Cl2 S
SMILES	ClCCl.S1C(=C(c2c(c3ccccc3cc2)C\1=C/C=C1C(=C(C(=C1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Palladium-catalyzed regioselective C-S bond cleavage of thiophenes.
Authors of publication	Huang, Huanan; Li, Jing; Lescop, Christophe; Duan, Zheng
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	19
Pages of publication	5252 - 5255
a	13.8181 ± 0.0006 Å
b	24.0094 ± 0.0012 Å
c	15.1905 ± 0.0007 Å
α	90°
β	96.848 ± 0.004°
γ	90°
Cell volume	5003.7 ± 0.4 Å³
Cell temperature	290.65 K
Ambient diffraction temperature	290.65 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1502486.html