Crystallography Open Database

Information card for entry 7050033

Preview

Coordinates	7050033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Br I S
Calculated formula	C14 H14 Br I S
Title of publication	A solid-state structural and theoretical study on the 1 ? 1 addition compounds of thioethers with dihalogens and interhalogens I?X (X = I, Br, Cl)
Authors of publication	Asseily, Gabriel A.; Davies, Robert P.; Rzepa, Henry S.; White, Andrew J. P.
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	2
Pages of publication	315
a	7.1678 ± 0.0006 Å
b	5.7376 ± 0.0011 Å
c	18.5292 ± 0.0018 Å
α	90°
β	100.495 ± 0.007°
γ	90°
Cell volume	749.28 ± 0.17 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7050033.html