Crystallography Open Database

Information card for entry 4336521

Preview

Coordinates	4336521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H27 Cl2 Ir N4 O2 S4
Calculated formula	C42 H27 Cl2 Ir N4 O2 S4
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)(c1cc(sc1c1sc4c([n]21)cccc4)c1ccc(C#N)cc1)c1cc(sc1c1sc2c([n]31)cccc2)c1ccc(C#N)cc1.C(Cl)Cl
Title of publication	Palladium-Catalyzed Direct Arylation of Luminescent Bis-Cyclometalated Iridium(III) Complexes Incorporating C^N- or O^O-Coordinating Thiophene-Based Ligands: an Efficient Method for Color Tuning
Authors of publication	Kassem Beydoun; Moussa Zaarour; J. A. Gareth Williams; Thierry Roisnel; Vincent Dorcet; Aurélien Planchat; Abdou Boucekkine; Denis Jacquemin; Henri Doucet; Véronique Guerchais
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12416 - 12428
a	12.4712 ± 0.0008 Å
b	12.6001 ± 0.0007 Å
c	16.718 ± 0.0009 Å
α	112.03 ± 0.002°
β	106.407 ± 0.003°
γ	111.969 ± 0.003°
Cell volume	1966.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	4336521.cif
102525	2014-02-21	cif/ Adding structures of 4336521 via cif-deposit CGI script.	4336521.cif