Crystallography Open Database

Information card for entry 4088218

Preview

Coordinates	4088218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Cl14 N6 Pd2
Calculated formula	C40 H34 Cl14 N6 Pd2
SMILES	C(Cl)(Cl)Cl.[N](#C[Pd](=C(Nc1c(Cl)cccc1C)Nc1ccc(NC(=[Pd](C#[N]c2c(cccc2C)Cl)(Cl)Cl)Nc2c(cccc2C)Cl)cc1)(Cl)Cl)c1c(cccc1C)Cl.C(Cl)(Cl)Cl
Title of publication	Palladium(II)-Mediated Addition of Benzenediamines to Isocyanides: Generation of Three Types of Diaminocarbene Ligands Depending on the Isomeric Structure of the Nucleophile
Authors of publication	Kinzhalov, Mikhail A.; Timofeeva, Svetlana A.; Luzyanin, Konstantin V.; Boyarskiy, Vadim P.; Yakimanskiy, Anton A.; Haukka, Matti; Kukushkin, Vadim Yu.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	218
a	10.3614 ± 0.0004 Å
b	11.4558 ± 0.0004 Å
c	12.0112 ± 0.0004 Å
α	71.254 ± 0.002°
β	74.8 ± 0.002°
γ	88.602 ± 0.002°
Cell volume	1300.05 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0939
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
237390 (current)	2019-11-24	cif/ Adding structures of 4088218 via cif-deposit CGI script.	4088218.cif