Crystallography Open Database

Information card for entry 4335933

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Structure parameters

Formula	C32.5 H31 Cl3 F6 Ir N6 P
Calculated formula	C32.5 H31 Cl3 F6 Ir N6 P
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	15.174 ± 0.003 Å
b	15.669 ± 0.0015 Å
c	15.7869 ± 0.0017 Å
α	90°
β	114.473 ± 0.011°
γ	90°
Cell volume	3416.3 ± 0.9 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	0.0377
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335933.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335933.cif
101901	2014-02-19	cif/ Adding structures of 4335933 via cif-deposit CGI script.	4335933.cif