Crystallography Open Database

Information card for entry 1569457

Preview

Coordinates	1569457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 I2 N6 Pd2 S
Calculated formula	C39 H38 I2 N6 Pd2 S
SMILES	I[Pd]1(C2=[N]([Pd](C(N2c2scc[n]12)=Nc1c(cccc1C)C)(I)C#[N]c1c(C)cccc1C)c1c(C)cccc1C)C#[N]c1c(C)cccc1C
Title of publication	Molecular Switching through Chalcogen-Bond-Induced Isomerization of Binuclear (Diaminocarbene)PdII Complexes
Authors of publication	Popov, Roman A.; Novikov, Alexander S.; Suslonov, Vitalii V.; Boyarskiy, Vadim P.
Journal of publication	Inorganics
Year of publication	2023
Journal volume	11
Journal issue	6
Pages of publication	255
a	16.654 ± 0.0004 Å
b	16.7752 ± 0.0003 Å
c	15.361 ± 0.0003 Å
α	90°
β	111.854 ± 0.003°
γ	90°
Cell volume	3983.06 ± 0.17 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
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	0.0373
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
285002 (current)	2023-07-06	cif/ Adding structures of 1569457 via cif-deposit CGI script.	1569457.cif