Crystallography Open Database

Information card for entry 7219369

7219368 << 7219369 >> 7219370

Preview

Coordinates	7219369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 Cl2 N4 Pd
Calculated formula	C48 H42 Cl2 N4 Pd
SMILES	[Pd]1([N](=C2c3cccc4C(=Nc5c(cccc5C)C)C(=Nc5c(cccc5C)C)c5cccc(c5c34)C2=[N]1c1c(cccc1C)C)c1c(cccc1C)C)(Cl)Cl
Title of publication	Enhancing catalytic activity towards Heck-reaction by using 4,5,9,10-tetra(arylimino)pyrenylidenyldipalladium tetrachlorides
Authors of publication	Zhao, Tong; Xing, Qifeng; Song, Kuifeng; Ban, Qing; Liang, Tongling; Liu, Qingbin; Sun, Wen Hua
Journal of publication	RSC Adv.
Year of publication	2015
a	18.764 ± 0.004 Å
b	12.137 ± 0.002 Å
c	21.618 ± 0.004 Å
α	90°
β	106.27 ± 0.03°
γ	90°
Cell volume	4726.1 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1265
Residual factor for significantly intense reflections	0.1
Weighted residual factors for significantly intense reflections	0.2662
Weighted residual factors for all reflections included in the refinement	0.2883
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219369.cif
130085	2015-01-23	cif/ Adding structures of 7219369, 7219370, 7219371 via cif-deposit CGI script.	7219369.cif