Crystallography Open Database

Information card for entry 4310730

Preview

Coordinates	4310730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H35 Br Ir N5 O5
Calculated formula	C45 H31 Br Ir N5 O5
Title of publication	Iridium Cyclometalated Complexes with Axial Symmetry. Synthesis and Photophysical Properties of a trans-Biscyclometalated Complex Containing the Terdentate Ligand 2,6-Diphenylpyridine
Authors of publication	Matthew Polson; Sandro Fracasso; Valerio Bertolasi; Marcella Ravaglia; Franco Scandola
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1950 - 1956
a	17.4308 ± 0.0004 Å
b	9.0312 ± 0.0002 Å
c	26.7601 ± 0.0007 Å
α	90°
β	104.496 ± 0.001°
γ	90°
Cell volume	4078.5 ± 0.17 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
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	0.0881
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
179146 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/07.	4310730.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310730.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310730.cif
2219	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310730 via cif-deposit CGI script.	4310730.cif