Crystallography Open Database

Information card for entry 4328347

Preview

Coordinates	4328347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H36 F5 Ir N4 O5 S
Calculated formula	C35 H36 F5 Ir N4 O5 S
Title of publication	Bright Blue Phosphorescence from Cationic Bis-Cyclometalated Iridium(III) Isocyanide Complexes
Authors of publication	Nail M. Shavaleev; Filippo Monti; Rubén D. Costa; Rosario Scopelliti; Henk J. Bolink; Enrique Ortí; Gianluca Accorsi; Nicola Armaroli; Etienne Baranoff; Michael Grätzel; Mohammad K. Nazeeruddin
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2263 - 2271
a	12.184 ± 0.002 Å
b	16.143 ± 0.002 Å
c	19.756 ± 0.003 Å
α	90.603 ± 0.009°
β	105.358 ± 0.012°
γ	101.288 ± 0.011°
Cell volume	3666.5 ± 1 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	0.0706
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
179386 (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 4/32/83.	4328347.cif
77312	2013-03-26	cif/ Adding structures of 4328347 via cif-deposit CGI script.	4328347.cif