Crystallography Open Database

Information card for entry 4089118

Preview

Coordinates	4089118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 Cl3 N3 Pd
Calculated formula	C50 H62 Cl3 N3 Pd
SMILES	[Pd](=c1n(c2c(C(C)C)cccc2C(C)C)c2c3cccc4[C@H]([C@@H](C=C(c2n1c1c(cccc1C(C)C)C(C)C)c34)C(C)(C)C)C(C)(C)C)(Cl)(Cl)[n]1cc(Cl)ccc1.[Pd](=c1n(c2c(C(C)C)cccc2C(C)C)c2c3cccc4[C@@H]([C@H](C=C(c2n1c1c(cccc1C(C)C)C(C)C)c34)C(C)(C)C)C(C)(C)C)(Cl)(Cl)[n]1cc(Cl)ccc1
Title of publication	Pd-PEPPSI Complexes Bearing Bulky [(1,2-Di-(tert-butyl)acenaphthyl] (DtBu-An) on N-Heterocarbene Backbones: Highly Efficient for Suzuki‒Miyaura Cross-Coupling under Aerobic Conditions
Authors of publication	Lan, Xiao-Bing; Chen, Fu-Min; Ma, Bei-Bei; Shen, Dong-Sheng; Liu, Feng-Shou
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	22
Pages of publication	3852
a	10.5167 ± 0.0003 Å
b	22.5311 ± 0.0005 Å
c	20.9505 ± 0.0005 Å
α	90°
β	103.412 ± 0.002°
γ	90°
Cell volume	4828.9 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1145
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2658
Weighted residual factors for all reflections included in the refinement	0.2863
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
237996 (current)	2019-11-24	cif/ Adding structures of 4089117, 4089118 via cif-deposit CGI script.	4089118.cif