Crystallography Open Database

Information card for entry 1555709

Preview

Coordinates	1555709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H47 Cl2 F6 P3 Pd3
Calculated formula	C58 H47 Cl2 F6 P3 Pd3
SMILES	[Pd]123([Pd]4([Pd]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C2(F)F)C4(F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C3(F)F)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Pd-Catalyzed Transfer of Difluorocarbene.
Authors of publication	Deng, Xiao-Yun; Lin, Jin-Hong; Xiao, Ji-Chang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4384 - 4387
a	45.749 ± 0.003 Å
b	10.2559 ± 0.0007 Å
c	26.996 ± 0.002 Å
α	90°
β	122.902 ± 0.002°
γ	90°
Cell volume	10634.8 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
239040 (current)	2019-11-24	cif/ Adding structures of 1555709 via cif-deposit CGI script.	1555709.cif