Crystallography Open Database

Information card for entry 2100458

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Coordinates	2100458.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	dimethylsulfate
Formula	C2 H6 O4 S
Calculated formula	C2 H6 O4 S
SMILES	COS(=O)(=O)OC
Journal of publication	Acta Crystallographica, Section B
Year of publication	2006
Journal volume	62
Journal issue	2
Pages of publication	280 - 286
a	12.0568 ± 0.0007 Å
b	15.9176 ± 0.001 Å
c	5.8001 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1113.13 ± 0.12 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for all reflections	0.0864
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	0.9311
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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