Crystallography Open Database

Information card for entry 4335934

Preview

Coordinates	4335934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 Cl2 F10 Ir N5 P
Calculated formula	C33 H25 Cl2 F10 Ir N5 P
SMILES	[Ir]123([n]4ccccc4c4c(F)cc(F)cc14)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(N2C=3N(C=C2)C)cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
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	9.738 ± 0.002 Å
b	25.125 ± 0.003 Å
c	17.355 ± 0.002 Å
α	90°
β	102.377 ± 0.008°
γ	90°
Cell volume	4147.5 ± 1.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4335934.cif
101902	2014-02-19	cif/ Adding structures of 4335934 via cif-deposit CGI script.	4335934.cif