Crystallography Open Database

Information card for entry 1553537

Preview

Coordinates	1553537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 Cl3 N2 O Pd
Calculated formula	C33 H25 Cl3 N2 O Pd
SMILES	[Pd]12(c3c4c5c(c6c(c4ccc3)cccc6)c(c3c([n]15)c(C(=[N]2c1c(cccc1C)C)C)ccc3)C=O)Cl.ClCCl
Title of publication	Bisimino-functionalized dibenzo[a,c]acridines as highly conjugated pincer frameworks for palladium(ii): synthesis, characterization and catalytic performance in Heck coupling
Authors of publication	Mahmood, Qaiser; Yue, Erlin; Zhang, Wenjuan; Solan, Gregory A.; Liang, Tongling; Sun, Wen-Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1668
a	11.611 ± 0.002 Å
b	19.188 ± 0.004 Å
c	13.466 ± 0.003 Å
α	90°
β	113.15 ± 0.03°
γ	90°
Cell volume	2758.5 ± 1.1 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0392
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
235107 (current)	2019-11-23	cif/ Adding structures of 1553533, 1553534, 1553535, 1553536, 1553537, 1553538, 1553539 via cif-deposit CGI script.	1553537.cif