Crystallography Open Database

Information card for entry 1569776

Preview

Coordinates	1569776.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>Z</i>)-4,5-Dibromo-3,3,6,6-tetramethyl-2,3,6,7-tetrahydrothiepine-1,1-dione
Formula	C10 H16 Br2 O2 S
Calculated formula	C10 H16 Br2 O2 S
SMILES	BrC1=C(Br)C(CS(=O)(=O)CC1(C)C)(C)C
Title of publication	(<i>Z</i>)-4,5-Di-bromo-3,3,6,6-tetra-methyl-2,3,6,7-tetra-hydro-thiepine-1,1-dione.
Authors of publication	Schollmeyer, Dieter; Detert, Heiner
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	Pt 1
Pages of publication	x230042
a	5.9685 ± 0.0004 Å
b	8.9642 ± 0.0006 Å
c	12.4927 ± 0.0009 Å
α	94.804 ± 0.006°
β	102.448 ± 0.005°
γ	99.356 ± 0.005°
Cell volume	639.09 ± 0.08 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0443
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
286007 (current)	2023-09-05	cif/ Adding structures of 1569776 via cif-deposit CGI script.	1569776.cif