Crystallography Open Database

Information card for entry 4305284

Preview

Coordinates	4305284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 Ir N3
Calculated formula	C34 H26 Ir N3
SMILES	[Ir]123([n]4ccccc4c4ccc(cc14)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
Title of publication	Probing the mer- to fac- Isomerization of Tris-Cyclometallated Homo- and Heteroleptic (C,N)3 Iridium(III) Complexes
Authors of publication	Aidan R. McDonald; Martin Lutz; Lars S. von Chrzanowski; Gerard P. M. van Klink; Anthony L. Spek; Gerard van Koten
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	6681 - 6691
a	25.0705 ± 0.0001 Å
b	35.7759 ± 0.0002 Å
c	17.6973 ± 0.0001 Å
α	90°
β	133.354 ± 0.0002°
γ	90°
Cell volume	11541.8 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179090 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/52.	4305284.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305284.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305284.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305284.cif