Crystallography Open Database

Information card for entry 4126348

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Coordinates	4126348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 Cu F3 N2
Calculated formula	C29 H36 Cu F3 N2
SMILES	[Cu](=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)/C(=C(/F)F)F
Title of publication	Copper-Catalyzed Regioselective Monodefluoroborylation of Polyfluoroalkenes En Route to Diverse Fluoroalkenes.
Authors of publication	Sakaguchi, Hironobu; Uetake, Yuta; Ohashi, Masato; Niwa, Takashi; Ogoshi, Sensuke; Hosoya, Takamitsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	11.811 ± 0.002 Å
b	12.446 ± 0.003 Å
c	19.352 ± 0.004 Å
α	90°
β	95.754 ± 0.01°
γ	90°
Cell volume	2830.4 ± 1 Å³
Cell temperature	273 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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