Crystallography Open Database

Information card for entry 4120827

4120826 << 4120827 >> 4120828

Preview

Coordinates	4120827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 B3 F12 N6 Pd
Calculated formula	C30 H22 B3 F12 N6 Pd
Title of publication	Palladium(III)-Catalyzed Fluorination of Arylboronic Acid Derivatives
Authors of publication	Anthony R. Mazzotti; Michael G. Campbell; Pingping Tang; Jennifer M. Murphy; Tobias Ritter
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	14012 - 14015
a	15.0771 ± 0.0006 Å
b	17.672 ± 0.0007 Å
c	15.6002 ± 0.0006 Å
α	90°
β	99.83 ± 0.001°
γ	90°
Cell volume	4095.5 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178985 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/08.	4120827.cif
106935	2014-03-17	cif/ Adding structures of 4120827 via cif-deposit CGI script.	4120827.cif