Crystallography Open Database

Information card for entry 4106910

Preview

Coordinates	4106910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 F2 O7
Calculated formula	C11 H14 F2 O7
Title of publication	Structural, Mechanistic, and Computational Analysis of the Effects of Anomeric Fluorines on Anomeric Fluoride Departure in 5-Fluoroxylosyl Fluorides
Authors of publication	Seung Seo Lee; Ian R. Greig; David J. Vocadlo; John D. McCarter; Brian O. Patrick; Stephen G. Withers
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	15826 - 15829
a	7.9989 ± 0.0009 Å
b	7.3754 ± 0.0008 Å
c	11.0744 ± 0.001 Å
α	90°
β	91.65 ± 0.01°
γ	90°
Cell volume	653.06 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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