Crystallography Open Database

Information card for entry 1569456

Preview

Coordinates	1569456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Br2 Cl3 N6 Pd2 S
Calculated formula	C40 H39 Br2 Cl3 N6 Pd2 S
SMILES	[Pd]1(C(N2C([Pd](Br)(C#[N]c3c(C)cccc3C)[n]3ccsc23)=[N]1c1c(C)cccc1C)=Nc1c(C)cccc1C)(Br)C#[N]c1c(cccc1C)C.ClC(Cl)Cl
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	8.15286 ± 0.00019 Å
b	18.933 ± 0.0004 Å
c	28.0248 ± 0.0007 Å
α	90°
β	95.618 ± 0.002°
γ	90°
Cell volume	4305.08 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0334
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
285001 (current)	2023-07-06	cif/ Adding structures of 1569456 via cif-deposit CGI script.	1569456.cif