Crystallography Open Database

Information card for entry 1555036

Preview

Coordinates	1555036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H65 Cl2 N3 O2 Pd
Calculated formula	C84 H65 Cl2 N3 O2 Pd
SMILES	C1(N(c2c3cccc4c3c(c2N1c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)ccc4)c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)=[Pd]([n]1ccccc1)(Cl)Cl
Title of publication	Rigid hindered N-heterocyclic carbene palladium precatalysts: synthesis, characterization and catalytic amination
Authors of publication	Zhang, Fei-Yi; Lan, Xiao-Bing; Xu, Chang; Yao, Hua-Gang; Li, Tian; Liu, Feng-Shou
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3292
a	17.6466 ± 0.0004 Å
b	20.7167 ± 0.0005 Å
c	20.3473 ± 0.0008 Å
α	90°
β	95.896 ± 0.003°
γ	90°
Cell volume	7399.2 ± 0.4 Å³
Cell temperature	281.05 ± 0.1 K
Ambient diffraction temperature	281.05 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238284 (current)	2019-11-24	cif/ Adding structures of 1555035, 1555036 via cif-deposit CGI script.	1555036.cif