Crystallography Open Database

Information card for entry 7245444

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Coordinates	7245444.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1,4-bis((4-bromobenzyl)thio)but-2-ene
Formula	C9 H9 Br S
Calculated formula	C9 H9 Br S
Title of publication	One-pot thiol-free synthetic approach to sulfides, and sulfoxides selectively
Authors of publication	Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	39
Pages of publication	25154 - 25162
a	16.5752 ± 0.0012 Å
b	6.323 ± 0.0006 Å
c	9.1422 ± 0.0008 Å
α	90°
β	100.622 ± 0.008°
γ	90°
Cell volume	941.73 ± 0.14 Å³
Cell temperature	304 ± 0.1 K
Ambient diffraction temperature	304 ± 0.1 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	0.0525
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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