Crystallography Open Database

Information card for entry 4114112

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Coordinates	4114112.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(o-C6F4Hg)3-(Me2S)
Formula	C20 H6 F12 Hg3 S
Calculated formula	C20 H6 F12 Hg3 S
SMILES	S(C)C.c12c(c(c(c(c1F)F)F)F)[Hg]c1c(c(F)c(c(c1[Hg]c1c([Hg]2)c(c(c(c1F)F)F)F)F)F)F
Title of publication	Hexacoordination of a Dimethyl Sulfide Molecule
Authors of publication	Mitsukimi Tsunoda; François P. Gabbaï
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10492 - 10493
a	11.151 ± 0.002 Å
b	10.743 ± 0.002 Å
c	17.987 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2154.8 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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