Crystallography Open Database

Information card for entry 7120645

7120644 << 7120645 >> 7120646

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Structure parameters

Formula	C17 H11 F17 O3
Calculated formula	C17 H11 F17 O3
SMILES	c1(cc(c(c(c1)OC)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC)OC
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	34.79 ± 0.07 Å
b	5.967 ± 0.012 Å
c	23.94 ± 0.05 Å
α	90°
β	126.1 ± 0.05°
γ	90°
Cell volume	4016 ± 14 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.145
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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