Crystallography Open Database

Information card for entry 1553137

Preview

Coordinates	1553137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21 F3 N4 O6 Pd2
Calculated formula	C28 H21 F3 N4 O6 Pd2
SMILES	[Pd]12([O]=C(C(F)(F)F)O[Pd]3([O]=C(O1)C)[N](=N(=O)c1c3cccc1)c1ccccc1)[N](=N(=O)c1c2cccc1)c1ccccc1
Title of publication	Palladium-catalyzed direct ortho C‒O bond construction of azoxybenzenes with carboxylic acids and alcohols
Authors of publication	Zhang, Duo; Cui, Xiuling; Yang, Fangfang; Zhang, Qianqian; Zhu, Yu; Wu, Yangjie
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	8
Pages of publication	951
a	14.4863 ± 0.0004 Å
b	17.2032 ± 0.0005 Å
c	11.5651 ± 0.0005 Å
α	90°
β	105.969 ± 0.004°
γ	90°
Cell volume	2770.93 ± 0.17 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
233629 (current)	2019-11-23	cif/ Adding structures of 1553136, 1553137, 1553138 via cif-deposit CGI script.	1553137.cif