Crystallography Open Database

Information card for entry 4089117

Preview

Coordinates	4089117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H63 Cl2 N3 Pd
Calculated formula	C50 H63 Cl2 N3 Pd
SMILES	[Pd](=C1N(c2c(C(C)C)cccc2C(C)C)C2=C(N1c1c(C(C)C)cccc1C(C)C)c1c3C2=C[C@H](C(C)(C)C)[C@@H](C(C)(C)C)c3ccc1)(Cl)(Cl)[n]1ccccc1.[Pd](=C1N(c2c(C(C)C)cccc2C(C)C)C2=C(N1c1c(C(C)C)cccc1C(C)C)c1c3C2=C[C@@H](C(C)(C)C)[C@H](C(C)(C)C)c3ccc1)(Cl)(Cl)[n]1ccccc1
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	10.2847 ± 0.0003 Å
b	20.8622 ± 0.0004 Å
c	22.4773 ± 0.0005 Å
α	91.1375 ± 0.0017°
β	90.0769 ± 0.0019°
γ	103.654 ± 0.0019°
Cell volume	4685.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1084
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2713
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
237996 (current)	2019-11-24	cif/ Adding structures of 4089117, 4089118 via cif-deposit CGI script.	4089117.cif