Crystallography Open Database

Information card for entry 7234091

Preview

Coordinates	7234091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O2 Pt
Calculated formula	C25 H22 N2 O2 Pt
SMILES	[Pt]12(=C3N(c4c(N3c3ccccc3)cccc4)c3c2cccc3)OC(=C(C)C(=[O]1)C)C
Title of publication	Heteroleptic platinum(ii) NHC complexes with a C/C* cyclometalated ligand - synthesis, structure and photophysics
Authors of publication	Alexander Tronnier; Ute Heinemeyer; Stefan Metz; Gerhard Wagenblast; Ingo Muenster; Thomas Strassner
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	1680 - 1693
a	9.928 ± 0.0016 Å
b	17.328 ± 0.004 Å
c	11.79 ± 0.003 Å
α	90°
β	95.749 ± 0.016°
γ	90°
Cell volume	2018.1 ± 0.8 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	0.0973
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
218757 (current)	2019-09-24	cif/ Adding structures of 7234091 via cif-deposit CGI script.	7234091.cif