Crystallography Open Database

Information card for entry 7120652

7120651 << 7120652 >> 7120653

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Structure parameters

Formula	C12 H11 F7 O3
Calculated formula	C12 H11 F7 O3
SMILES	c1(c(cc(cc1OC)OC)OC)C(C(C(F)(F)F)(F)F)(F)F
Title of publication	A Vitamin B12 Derivative Catalyzed Electrochemical Trifluoromethylation and Perfluoroalkylation of Arenes and Heteroarenes in Organic Media
Authors of publication	Hossain, Md. Jakir; Ono, Toshikazu; Wakiya, Kosuke; Hisaeda, Yoshio
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.3629 ± 0.0007 Å
b	8.6815 ± 0.0007 Å
c	9.7649 ± 0.0008 Å
α	84.686 ± 0.001°
β	69.851 ± 0.001°
γ	79.621 ± 0.001°
Cell volume	654.32 ± 0.09 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.348
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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