Crystallography Open Database

Information card for entry 4089106

Preview

Coordinates	4089106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H25 Cl N2 O Pt S
Calculated formula	C26.5 H25 Cl N2 O Pt S
SMILES	[Pt]12(=C3SC(=C(N3c3c2cccc3)C)C)OC(=CC(=[N]1c1cccc2c1cccc2)C)C.ClCCl
Title of publication	Phosphorescent Thiazol-2-ylidene Platinum(II) Complexes with β-Ketoiminates: Single Isomer Formation by Ligand Architecture
Authors of publication	Leopold, Hendrik; Strassner, Thomas
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	24
Pages of publication	4050
a	8.621 ± 0.0003 Å
b	16.239 ± 0.003 Å
c	18.505 ± 0.005 Å
α	68.191 ± 0.013°
β	78.344 ± 0.01°
γ	88.468 ± 0.008°
Cell volume	2352.3 ± 0.8 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation probe	x-ray
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
254024 (current)	2020-07-06	cif/4 Fixing Z values and formulae	4089106.cif
237988	2019-11-24	cif/ Adding structures of 4089105, 4089106 via cif-deposit CGI script.	4089106.cif