Crystallography Open Database

Information card for entry 1553536

Preview

Coordinates	1553536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Cl N3 Pd
Calculated formula	C44 H40 Cl N3 Pd
SMILES	c12cccc3c4ccccc4c4c(c5cccc6c5[n]([Pd]1(Cl)[N](=C6C)c1c(cccc1CC)CC)c4c23)/C=N/c1c(cccc1CC)CC
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	36.49 ± 0.005 Å
b	36.49 ± 0.005 Å
c	21.305 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	24567 ± 7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.2056
Weighted residual factors for all reflections included in the refinement	0.2162
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	Yes
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.	1553536.cif