Crystallography Open Database

Information card for entry 7121241

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Structure parameters

Formula	C8 H7 B F5 N O3
Calculated formula	C8 H7 B F5 N O3
SMILES	F[B](F)([O]=n1cc(ccc1)C(=O)OC)C(F)(F)F
Title of publication	Photoredox generation of the trifluoromethyl radical from borate complexes via single electron reduction.
Authors of publication	Smirnov, Vladimir O.; Maslov, Anton S.; Kokorekin, Vladimir A.; Korlyukov, Alexander A.; Dilman, Alexander D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	18
Pages of publication	2236 - 2239
a	6.1877 ± 0.0005 Å
b	8.3211 ± 0.0006 Å
c	11.0677 ± 0.0008 Å
α	92.077 ± 0.001°
β	102.377 ± 0.001°
γ	104.581 ± 0.001°
Cell volume	536.23 ± 0.07 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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