Crystallography Open Database

Information card for entry 4333587

Preview

Coordinates	4333587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64.25 H38.5 Cl0.5 F10 Ir N4 O P
Calculated formula	C64.25 H36.5 Cl0.5 F10 Ir N4 O P
Title of publication	Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand: A Joint Theoretical and Experimental Study
Authors of publication	Edwin C. Constable; Markus Neuburger; Pirmin Rösel; Gabriel E. Schneider; Jennifer A. Zampese; Catherine E. Housecroft; Filippo Monti; Nicola Armaroli; Rubén D. Costa; Enrique Ortí
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	885 - 897
a	12.7442 ± 0.0011 Å
b	15.7615 ± 0.0013 Å
c	16.2764 ± 0.0014 Å
α	103.458 ± 0.007°
β	110.144 ± 0.006°
γ	111.389 ± 0.006°
Cell volume	2606.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4333587.cif
99382	2014-01-31	cif/ Adding structures of 4333587 via cif-deposit CGI script.	4333587.cif