Crystallography Open Database

Information card for entry 7050032

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Coordinates	7050032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl I S
Calculated formula	C14 H14 Cl 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	6.956 ± 0.002 Å
b	5.6659 ± 0.001 Å
c	18.636 ± 0.005 Å
α	90°
β	98.9 ± 0.02°
γ	90°
Cell volume	725.6 ± 0.3 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	0.037
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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