Crystallography Open Database

Information card for entry 4131062

Preview

Coordinates	4131062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 Cl2 N6 Pd2 S
Calculated formula	C39 H38 Cl2 N6 Pd2 S
SMILES	[Pd]1(C(N(C2[Pd](Cl)([n]3c(scc3)[N]1=2)C#[N]c1c(cccc1C)C)c1c(C)cccc1C)=Nc1c(cccc1C)C)(Cl)C#[N]c1c(cccc1C)C
Title of publication	Difference in Energy between Two Distinct Types of Chalcogen Bonds Drives Regioisomerization of Binuclear (Diaminocarbene)Pd<sup>II</sup> Complexes.
Authors of publication	Mikherdov, Alexander S.; Kinzhalov, Mikhail A.; Novikov, Alexander S.; Boyarskiy, Vadim P.; Boyarskaya, Irina A.; Dar'in, Dmitry V.; Starova, Galina L.; Kukushkin, Vadim Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	42
Pages of publication	14129 - 14137
a	7.5879 ± 0.0002 Å
b	8.258 ± 0.0003 Å
c	30.4025 ± 0.0009 Å
α	86.541 ± 0.003°
β	88.545 ± 0.002°
γ	85.128 ± 0.003°
Cell volume	1894.31 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241370 (current)	2019-11-25	cif/ Adding structures of 4131062, 4131063, 4131064, 4131065, 4131066, 4131067 via cif-deposit CGI script.	4131062.cif