Crystallography Open Database

Information card for entry 4328691

Preview

Coordinates	4328691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H25 Cl5 F2 Ir N3
Calculated formula	C31 H25 Cl5 F2 Ir N3
SMILES	c12c3c(cc(c1c1cccc[n]1[Ir]12(c2cc(cc(c2c2cccc[n]12)F)F)([n]1c3cccc1)Cl)C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Luminescent Iridium(III) Complexes with N^C^N-Coordinated Terdentate Ligands: Dual Tuning of the Emission Energy and Application to Organic Light-Emitting Devices
Authors of publication	Pierpaolo Brulatti; Richard J. Gildea; Judith A. K. Howard; Valeria Fattori; Massimo Cocchi; J. A. Gareth Williams
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3813 - 3826
a	9.099 ± 0.0007 Å
b	11.7466 ± 0.0009 Å
c	15.0771 ± 0.0012 Å
α	102.711 ± 0.001°
β	93.462 ± 0.001°
γ	102.191 ± 0.001°
Cell volume	1526.9 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065327
Residual factor for significantly intense reflections	0.044354
Weighted residual factors for all reflections included in the refinement	0.112104
Goodness-of-fit parameter for all reflections included in the refinement	1.02195
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
179389 (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 4/32/86.	4328691.cif
77685	2013-03-29	cif/ Adding structures of 4328691 via cif-deposit CGI script.	4328691.cif