Crystallography Open Database

Information card for entry 4086395

Preview

Coordinates	4086395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H20.5 Cl2.5 N3 O Pd
Calculated formula	C19.5 H20.5 Cl2.5 N3 O Pd
SMILES	[Pd]12(=C3N(C=CN3Cc3[n]2cccc3)c2c(O1)ccc(c2)C(C)(C)C)Cl.ClC(Cl)Cl
Title of publication	Synthesis, Structures, and Norbornene Polymerization Behavior of Palladium Complexes Bearing Tridentateo-Aryloxide-N-heterocyclic Carbene Ligands
Authors of publication	Yang, Dandan; Tang, Yungang; Song, Haibin; Wang, Baiquan
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1392
a	14.918 ± 0.002 Å
b	20.541 ± 0.003 Å
c	21.377 ± 0.003 Å
α	76.799 ± 0.005°
β	83.368 ± 0.006°
γ	83.069 ± 0.006°
Cell volume	6304.6 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
183596 (current)	2016-06-17	cif/ Updating files of 4086395, 4086396, 4086397, 4086398 Original log message: Adding full bibliography for 4086395--4086398.cif.	4086395.cif
174728	2016-01-22	cif/ Adding structures of 4086395, 4086396, 4086397, 4086398 via cif-deposit CGI script.	4086395.cif