Crystallography Open Database

Information card for entry 1567674

Preview

Coordinates	1567674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H47 Cl N2 Pd
Calculated formula	C41 H47 Cl N2 Pd
SMILES	[Pd]12(Cl)(=C3N(C=C4N3C(=CC=C4)c3c(cc(cc3C)C)C)c3c(cccc3C(C)C)C(C)C)C3c4c([C]2(=[CH]13)C(C)(C)C)cccc4
Title of publication	Well-defined, air- and moisture-stable palladium–imidazo[1,5-a]pyridin-3-ylidene complexes: a versatile catalyst platform for cross-coupling reactions by L-shaped NHC ligands
Authors of publication	Zhou, Tongliang; Gao, Pengcheng; Bisz, Elwira; Dziuk, Błażej; Lalancette, Roger; Szostak, Roman; Szostak, Michal
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	21
Pages of publication	6581 - 6589
a	19.238 ± 0.0014 Å
b	17.9782 ± 0.0018 Å
c	21.2489 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7349.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
278959 (current)	2022-11-07	cif/ Updating files of 1567672, 1567673, 1567674, 1567675 Original log message: Adding full bibliography for 1567672--1567675.cif.	1567674.cif
278085	2022-09-23	cif/ Adding structures of 1567672, 1567673, 1567674, 1567675 via cif-deposit CGI script.	1567674.cif