Crystallography Open Database

Information card for entry 7234095

Preview

Coordinates	7234095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H38 N2 O2 Pt
Calculated formula	C41 H38 N2 O2 Pt
SMILES	[Pt]12(=C3N(c4c(N3Cc3ccccc3)cccc4)c3c2cccc3)OC(=CC(=[O]1)c1c(C)cc(C)cc1C)c1c(cc(C)cc1C)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	10.545 ± 0.003 Å
b	13.434 ± 0.002 Å
c	25.06 ± 0.0019 Å
α	104.184 ± 0.012°
β	91.124 ± 0.011°
γ	90.253 ± 0.015°
Cell volume	3441 ± 1.1 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
218761 (current)	2019-09-24	cif/ Adding structures of 7234095 via cif-deposit CGI script.	7234095.cif