Crystallography Open Database

Information card for entry 4084076

Preview

Coordinates	4084076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 Cl N4 Pd
Calculated formula	C37 H45 Cl N4 Pd
SMILES	[Pd]1(c2c(c3[n]1ccn3C)cccc2)(Cl)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	Cyclometalated 2-Phenylimidazole Palladium Carbene Complexes in the Catalytic Suzuki‒Miyaura Cross-Coupling Reaction
Authors of publication	Micksch, Maik; Tenne, Mario; Strassner, Thomas
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	15
Pages of publication	3966
a	11.946 ± 0.0017 Å
b	14.881 ± 0.005 Å
c	21.254 ± 0.005 Å
α	90°
β	114.357 ± 0.016°
γ	90°
Cell volume	3442 ± 1.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
178729 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084076.cif
123092	2014-09-06	cif/ Updating files of 4084075, 4084076, 4084077 Original log message: Adding full bibliography for 4084075--4084077.cif.	4084076.cif
120705	2014-07-24	cif/ Adding structures of 4084075, 4084076, 4084077 via cif-deposit CGI script.	4084076.cif