Crystallography Open Database

Information card for entry 1570058

Preview

Coordinates	1570058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 S2
Calculated formula	C16 H14 S2
Title of publication	Micellar catalysis: a green solution to enable undirected and mild C-H activation of (oligo)thiophenes at the challenging β-position.
Authors of publication	Hauk, Pascal; Mazan, Valérie; Gallou, Fabrice; Wencel-Delord, Joanna
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12049 - 12055
a	5.9394 ± 0.0001 Å
b	17.7242 ± 0.0004 Å
c	25.3518 ± 0.0006 Å
α	90°
β	95.735 ± 0.001°
γ	90°
Cell volume	2655.45 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0357
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288077 (current)	2023-12-06	cif/ Updating files of 1570058 Original log message: Adding full bibliography for 1570058.cif.	1570058.cif
286829	2023-10-07	cif/ Adding structures of 1570058 via cif-deposit CGI script.	1570058.cif