Crystallography Open Database

Information card for entry 4335935

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Coordinates	4335935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Cl2 F10 Ir N6 P
Calculated formula	C32 H26 Cl2 F10 Ir N6 P
SMILES	[Ir]123([n]4ccccc4c4c(F)cc(F)cc14)([n]1c(c4c2cc(F)cc4F)cccc1)=C1N(C=CN1CN1C=3N(C=C1)C)C.[P](F)(F)(F)(F)(F)[F-].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	10.1531 ± 0.0008 Å
b	12.8 ± 0.0006 Å
c	14.5196 ± 0.0014 Å
α	76.33 ± 0.006°
β	72.894 ± 0.008°
γ	75.688 ± 0.006°
Cell volume	1720 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0473
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4335935.cif
101903	2014-02-19	cif/ Adding structures of 4335935 via cif-deposit CGI script.	4335935.cif