Crystallography Open Database

Information card for entry 4118379

Preview

Coordinates	4118379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H26 Cs2 F14 N2 O8 Pd2
Calculated formula	C35 H20 Cs2 F14 N2 O7 Pd2
Title of publication	Pd(II)-Catalyzed Ortho Trifluoromethylation of Arenes and Insights into the Coordination Mode of Acidic Amide Directing Groups
Authors of publication	Xing-Guo Zhang; Hui-Xiong Dai; Masayuki Wasa; Jin-Quan Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11948 - 11951
a	16.3363 ± 0.0006 Å
b	14.3221 ± 0.0005 Å
c	18.8718 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4415.4 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178954 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118379.cif
75904	2013-03-13	cif/ Adding structures of 4118379 via cif-deposit CGI script.	4118379.cif