Crystallography Open Database

Information card for entry 1502487

Preview

Coordinates	1502487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 S
Calculated formula	C52 H40 S
SMILES	S1C(=C(c2c(/C1=C/C=C1\c3c(cccc3)C(=C1c1ccc(cc1)C)c1ccc(cc1)C)c1c(cc2)cccc1)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	15.2541 ± 0.0003 Å
b	13.8703 ± 0.0002 Å
c	19.9768 ± 0.0003 Å
α	90°
β	111.199 ± 0.002°
γ	90°
Cell volume	3940.65 ± 0.12 Å³
Cell temperature	291.15 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	3
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	0.0695
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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