Crystallography Open Database

Information card for entry 1542940

Preview

Coordinates	1542940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H62 N P2 Pd
Calculated formula	C45 H62 N P2 Pd
SMILES	[Pd]12(=C(c3c([P]1(C(C)C)C(C)C)cc(C(C)(C)C)cc3)c1c([P]2(C(C)C)C(C)C)cc(C(C)(C)C)cc1)N(c1ccccc1)c1ccccc1
Title of publication	Heterobimetallic Pd‒K carbene complexes via one-electron reductions of palladium radical carbenes
Authors of publication	Cui, Peng; Hoffbauer, Melissa R.; Vyushkova, Mariya; Iluc, Vlad M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4444
a	20.2994 ± 0.0014 Å
b	17.5268 ± 0.0014 Å
c	15.9561 ± 0.0016 Å
α	90°
β	123.775 ± 0.003°
γ	90°
Cell volume	4718.8 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.03
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
185126 (current)	2016-08-07	cif/ Updating files of 1542939, 1542940, 1542941, 1542942 Original log message: Adding full bibliography for 1542939--1542942.cif.	1542940.cif
179701	2016-03-25	cif/ Adding structures of 1542939, 1542940, 1542941, 1542942 via cif-deposit CGI script.	1542940.cif