Crystallography Open Database

Information card for entry 4110602

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Structure parameters

Formula	C20 H14 F6 O6
Calculated formula	C20 H14 F6 O6
SMILES	COC(=O)c1ccc(cc1)O[C@@]1(F)C(F)(F)C([C@@]1(F)Oc1ccc(C(=O)OC)cc1)(F)F
Title of publication	Synthesis and Electronic Factors in Thermal Cyclodimerization of Functionalized Aromatic Trifluorovinyl Ethers
Authors of publication	Bryan K. Spraul; S. Suresh; Jianyong Jin; Dennis W. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	7055 - 7064
a	6.801 ± 0.0014 Å
b	25.729 ± 0.005 Å
c	11.498 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2012 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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