Crystallography Open Database

Information card for entry 1567478

Preview

Coordinates	1567478.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	gc79b1f2
Formula	C31 H25 F7 N3 Ni O3
Calculated formula	C31 H25 F7 N3 Ni O3
Title of publication	Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction
Authors of publication	Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9507 - 9514
a	11.0205 ± 0.0001 Å
b	13.9185 ± 0.0001 Å
c	19.0776 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2926.29 ± 0.05 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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