Crystallography Open Database

Information card for entry 4088759

Preview

Coordinates	4088759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Cl3 N3 Pd
Calculated formula	C34 H28 Cl3 N3 Pd
SMILES	[Pd](Cl)(Cl)([n]1cccc(Cl)c1)=C1N(C(=C(N1c1c(C)cccc1)c1ccccc1)c1ccccc1)c1c(cccc1)C
Title of publication	Sterically Encumbered Tetraarylimidazolium Carbene Pd-PEPPSI Complexes: Highly Efficient Direct Arylation of Imidazoles with Aryl Bromides under Aerobic Conditions
Authors of publication	He, Xu-Xian; Li, Yinwu; Ma, Bei-Bei; Ke, Zhuofeng; Liu, Feng-Shou
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	16
Pages of publication	2655
a	11.6947 ± 0.0004 Å
b	22.7022 ± 0.0007 Å
c	13.3106 ± 0.0004 Å
α	90°
β	120.437 ± 0.002°
γ	90°
Cell volume	3046.88 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0566
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
237806 (current)	2019-11-24	cif/ Adding structures of 4088759, 4088760, 4088761 via cif-deposit CGI script.	4088759.cif