Crystallography Open Database

Information card for entry 4326668

Preview

Coordinates	4326668.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(ppy)2Ir(AcacPh-Pyr)]
Formula	C59 H55 Ir N2 O4
Calculated formula	C51 H35 Ir N2 O2
SMILES	[Ir]123(OC(=C(C(=[O]1)C)c1ccc(cc1)C#Cc1ccc4ccc5cccc6ccc1c4c56)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
Title of publication	Excited-State Properties of Heteroleptic Iridium(III) Complexes Bearing Aromatic Hydrocarbons with Extended Cores
Authors of publication	Fabian Spaenig; Jean-Hubert Olivier; Valentina Prusakova; Pascal Retailleau; Raymond Ziessel; Felix N. Castellano
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10859 - 10871
a	9.516 ± 0.004 Å
b	11.742 ± 0.006 Å
c	20.778 ± 0.012 Å
α	105.31 ± 0.05°
β	90.39 ± 0.04°
γ	91.63 ± 0.04°
Cell volume	2238 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0663
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179369 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66.	4326668.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326668.cif
49442	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326668 via cif-deposit CGI script.	4326668.cif