Crystallography Open Database

Information card for entry 4131063

Preview

Coordinates	4131063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H37 Cl2 N7 Pd2 S
Calculated formula	C38 H37 Cl2 N7 Pd2 S
SMILES	[Pd]1(C2=[N]([Pd](C(=Nc3c(cccc3C)C)N2c2c(cccc2C)C)(Cl)C#[N]c2c(cccc2C)C)c2scn[n]12)(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	7.63334 ± 0.00015 Å
b	8.1545 ± 0.0002 Å
c	30.237 ± 0.0006 Å
α	86.418 ± 0.0018°
β	87.4633 ± 0.0016°
γ	84.4809 ± 0.0019°
Cell volume	1868.36 ± 0.07 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	0.0358
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
241370 (current)	2019-11-25	cif/ Adding structures of 4131062, 4131063, 4131064, 4131065, 4131066, 4131067 via cif-deposit CGI script.	4131063.cif