Crystallography Open Database

Information card for entry 4083335

Preview

Coordinates	4083335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cl3 N3 Pd
Calculated formula	C28 H34 Cl3 N3 Pd
SMILES	[Pd](=C1N(c2c(C)cc(C)cc2C)CCCCN1c1c(C)cc(cc1C)C)(Cl)([n]1cc(Cl)ccc1)Cl
Title of publication	Pd‒PEPPSI-Type Expanded Ring N-Heterocyclic Carbene Complexes: Synthesis, Characterization, and Catalytic Activity in Suzuki‒Miyaura Cross Coupling
Authors of publication	Dunsford, Jay J.; Cavell, Kingsley J.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	11
Pages of publication	2902
a	13.426 ± 0.0002 Å
b	18.7561 ± 0.0003 Å
c	22.6164 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5695.25 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.1052
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178722 (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 4/08/33.	4083335.cif
119253	2014-07-05	cif/ Updating files of 4083335, 4083336 Original log message: Adding full bibliography for 4083335--4083336.cif.	4083335.cif
114311	2014-05-23	cif/ Adding structures of 4083335, 4083336 via cif-deposit CGI script.	4083335.cif