Crystallography Open Database

Information card for entry 4336518

Preview

Coordinates	4336518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O2 Pt
Calculated formula	C16 H15 N O2 Pt
SMILES	[Pt]12(c3ccccc3c3[n]2cccc3)OC(=CC(=[O]1)C)C
Title of publication	Photophysical Properties of Cyclometalated Pt(II) Complexes: Counterintuitive Blue Shift in Emission with an Expanded Ligand π System
Authors of publication	Alberto Bossi; Andreas F. Rausch; Markus J. Leitl; Rafał Czerwieniec; Matthew T. Whited; Peter I. Djurovich; Hartmut Yersin; Mark E. Thompson
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12403 - 12415
a	9.2613 ± 0.0008 Å
b	7.6397 ± 0.0007 Å
c	19.4401 ± 0.0018 Å
α	90°
β	99.143 ± 0.002°
γ	90°
Cell volume	1358 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336518.cif
102522	2014-02-21	cif/ Adding structures of 4336518 via cif-deposit CGI script.	4336518.cif