Crystallography Open Database

Information card for entry 7238779

Preview

Coordinates	7238779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Br2 O2 S
Calculated formula	C6 H8 Br2 O2 S
Title of publication	Quantitative preparation of 3,4-di(methylene)tetrahydrothiophene-1,1-dioxide by Zn-induced 1,4-debromination. A valuable 6-C reactive diene in [4+2] cycloadditions with DMAD and [60]fullerene
Authors of publication	Markoulides, Marios S.; Ioannou, Charalambos P.; Manos, Manolis J.; Chronakis, Nikos
Journal of publication	RSC Advances
Year of publication	2012
Journal volume	2
Journal issue	32
Pages of publication	12269
a	9.33 ± 0.005 Å
b	9.624 ± 0.005 Å
c	12.48 ± 0.005 Å
α	70.661 ± 0.005°
β	73.733 ± 0.005°
γ	63.117 ± 0.005°
Cell volume	931.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
244346 (current)	2019-11-28	cif/ Adding structures of 7238778, 7238779 via cif-deposit CGI script.	7238779.cif