Crystallography Open Database

Information card for entry 4335932

Preview

Coordinates	4335932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H43 Cl4 F6 Ir N5 P
Calculated formula	C43 H43 Cl4 F6 Ir N5 P
SMILES	[Ir]123([n]4ccccc4c4ccccc14)([n]1c(c4c2cccc4)cccc1)[n]1c(N2C=3N(c3ccccc23)CCCCCC)cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
Title of publication	Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands
Authors of publication	Filippo Monti; Florian Kessler; Manuel Delgado; Julien Frey; Federico Bazzanini; Gianluca Accorsi; Nicola Armaroli; Henk J. Bolink; Enrique Ortí; Rosario Scopelliti; Md. Khaja Nazeeruddin; Etienne Baranoff
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10292 - 10305
a	13.4412 ± 0.0015 Å
b	23.796 ± 0.006 Å
c	15.169 ± 0.0018 Å
α	90°
β	115.524 ± 0.008°
γ	90°
Cell volume	4378.2 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
179462 (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 4/33/59.	4335932.cif
101900	2014-02-19	cif/ Adding structures of 4335932 via cif-deposit CGI script.	4335932.cif