Crystallography Open Database

Information card for entry 1542939

Preview

Coordinates	1542939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 N P2 Pd
Calculated formula	C40 H60 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)Nc1ccc(cc1)C
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	9.9475 ± 0.0007 Å
b	13.7704 ± 0.001 Å
c	14.6585 ± 0.001 Å
α	98.995 ± 0.0019°
β	100.851 ± 0.0018°
γ	97.3666 ± 0.0018°
Cell volume	1921.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0302
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0624
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
185126 (current)	2016-08-07	cif/ Updating files of 1542939, 1542940, 1542941, 1542942 Original log message: Adding full bibliography for 1542939--1542942.cif.	1542939.cif
179701	2016-03-25	cif/ Adding structures of 1542939, 1542940, 1542941, 1542942 via cif-deposit CGI script.	1542939.cif