Crystallography Open Database

Information card for entry 4336522

Preview

Coordinates	4336522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H23 F12 Ir N2 O2 S4
Calculated formula	C43 H23 F12 Ir N2 O2 S4
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	17.4704 ± 0.001 Å
b	19.583 ± 0.001 Å
c	14.9601 ± 0.0007 Å
α	90°
β	111.644 ± 0.002°
γ	90°
Cell volume	4757.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4336522.cif
102526	2014-02-21	cif/ Adding structures of 4336522 via cif-deposit CGI script.	4336522.cif