Crystallography Open Database

Information card for entry 1577410

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Coordinates	1577410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 F3 N O
Calculated formula	C19 H12 F3 N O
Title of publication	Trifluoromethylation of pyridines through skeletal rearrangement
Authors of publication	Wang, Haiwen; Bhaduri, Nilanjan; Greaney, Michael F.
Journal of publication	Chemical Science
Year of publication	2026
a	31.5336 ± 0.0003 Å
b	35.2182 ± 0.0004 Å
c	8.0829 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	8976.52 ± 0.17 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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