Crystallography Open Database

Information card for entry 4336517

Preview

Coordinates	4336517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N O2 Pt
Calculated formula	C22 H27 N O2 Pt
SMILES	[Pt]12(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)[n]1c(c3c2cccc3)cccc1
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	10.6262 ± 0.0007 Å
b	11.223 ± 0.0008 Å
c	19.4955 ± 0.0013 Å
α	87.68 ± 0.001°
β	82.078 ± 0.001°
γ	64.059 ± 0.001°
Cell volume	2070.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0566
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4336517.cif
102521	2014-02-21	cif/ Adding structures of 4336517 via cif-deposit CGI script.	4336517.cif