Crystallography Open Database

Information card for entry 4310404

Preview

Coordinates	4310404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 Cl2 Ir N2 O P2
Calculated formula	C49 H36 Cl2 Ir N2 O P2
SMILES	[Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c([N]1=Nc1c2cc(Cl)cc1)cc(C)cc3
Title of publication	Iridium(III) Complexes Formed by O-H and/Or C-H Activation of 2-(Arylazo)phenols
Authors of publication	Rama Acharyya; Falguni Basuli; Ren-Zhang Wang; Thomas C. W. Mak; Samaresh Bhattacharya
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	704 - 711
a	25.44 ± 0.002 Å
b	20.054 ± 0.002 Å
c	19.425 ± 0.002 Å
α	90°
β	112.239 ± 0.003°
γ	90°
Cell volume	9172.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.155
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
179143 (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 4/31/04.	4310404.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310404.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310404.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310404.cif
1892	2010-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4310404 via cif-deposit CGI script.	4310404.cif