Crystallography Open Database

Information card for entry 4519380

4519379 << 4519380 >> 4519381

Preview

Coordinates	4519380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Bi F3
Calculated formula	C16 H14 Bi F3
SMILES	[Bi]1(c2ccccc2CCCc2c1cccc2)C(F)(F)F
Title of publication	Stabilizing Effect of Pre-equilibria: A Trifluoromethyl Complex as a CF2 Reservoir in Catalytic Olefin Difluorocarbenation
Authors of publication	Louis-Goff, Thomas; Trinh, Huu Vinh; Chen, Eileen; Rheingold, Arnold L.; Ehm, Christian; Hyvl, Jakub
Journal of publication	ACS Catalysis
Year of publication	2022
Journal volume	12
Journal issue	6
Pages of publication	3719 - 3730
a	9.7284 ± 0.0004 Å
b	9.7063 ± 0.0004 Å
c	30.3122 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2862.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.0391
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274236 (current)	2022-04-03	cif/ Adding structures of 4519380 via cif-deposit CGI script.	4519380.cif