Crystallography Open Database

Information card for entry 4350679

Preview

Coordinates	4350679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 N2 O2 Pt
Calculated formula	C28 H22 N2 O2 Pt
SMILES	[Pt]12(=C3N(c4c(N3c3ccccc3)cc3ccccc3c4)c3c2cccc3)OC(=CC(=[O]1)C)C
Title of publication	Enlarging the π system of phosphorescent (C^C*) cyclometalated platinum(II) NHC complexes.
Authors of publication	Tronnier, Alexander; Pöthig, Alexander; Metz, Stefan; Wagenblast, Gerhard; Münster, Ingo; Strassner, Thomas
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	12
Pages of publication	6346 - 6356
a	11.274 ± 0.002 Å
b	13.035 ± 0.003 Å
c	18.632 ± 0.003 Å
α	90°
β	126.24 ± 0.03°
γ	90°
Cell volume	2208.4 ± 1.1 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 K
Number of distinct elements	5
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	0.0762
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
239983 (current)	2019-11-25	cif/ Adding structures of 4350675, 4350676, 4350677, 4350678, 4350679, 4350680 via cif-deposit CGI script.	4350679.cif