Crystallography Open Database

Information card for entry 4112805

Preview

Coordinates	4112805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C309 H354 Ir4 N12 O27
Calculated formula	C309 H354 Ir4 N12 O27
Title of publication	Diastereoselective Formation of Chiral Tris-Cyclometalated Iridium (III) Complexes: Characterization and Photophysical Properties
Authors of publication	Christine Schaffner-Hamann; Alexander von Zelewsky; Andrea Barbieri; Francesco Barigelletti; Gilles Muller; James P. Riehl; Antonia Neels
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9339 - 9348
a	38.6193 ± 0.001 Å
b	15.8553 ± 0.0004 Å
c	11.3176 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6930 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178899 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/28.	4112805.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112805.cif
65221	2012-09-05	cif/ Adding structures of 4112805 via cif-deposit CGI script.	4112805.cif