Crystallography Open Database

Information card for entry 4514477

Preview

Coordinates	4514477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 N2 O4 Pt2 S2
Calculated formula	C34 H44 N2 O4 Pt2 S2
SMILES	[Pt]12([n]3c(c4sc(cc24)CCCCCC)cc2[n]([Pt]4(c5c2sc(c5)CCCCCC)OC(=CC(=[O]4)C)C)c3)OC(=CC(=[O]1)C)C
Title of publication	Dinuclear Design of a Pt(II) Complex Affording Highly Efficient Red Emission: Photophysical Properties and Application in Solution-Processible OLEDs.
Authors of publication	Shafikov, Marsel Z.; Daniels, Ruth; Pander, Piotr; Dias, Fernando B.; Williams, J. A. Gareth; Kozhevnikov, Valery N.
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	8
Pages of publication	8182 - 8193
a	21.3046 ± 0.0003 Å
b	7.792 ± 0.0001 Å
c	20.9345 ± 0.0002 Å
α	90°
β	94.21 ± 0.001°
γ	90°
Cell volume	3465.86 ± 0.07 Å³
Cell temperature	123.08 ± 0.13 K
Ambient diffraction temperature	123.08 ± 0.13 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	0.0508
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
219665 (current)	2019-10-28	cif/ Adding structures of 4514477 via cif-deposit CGI script.	4514477.cif