Crystallography Open Database

Information card for entry 4121606

Preview

Coordinates	4121606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Ir N3 O4
Calculated formula	C26 H32 Ir N3 O4
SMILES	[Ir]12345(n6c(=O)cccc6c6n1c(=O)ccc6)([NH2]c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O.O
Title of publication	Homogeneous perdehydrogenation and perhydrogenation of fused bicyclic N-heterocycles catalyzed by iridium complexes bearing a functional bipyridonate ligand.
Authors of publication	Fujita, Ken-Ichi; Tanaka, Yui; Kobayashi, Masato; Yamaguchi, Ryohei
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4829 - 4832
a	9.0891 ± 0.0006 Å
b	9.5888 ± 0.0004 Å
c	15.541 ± 0.0007 Å
α	89.728 ± 0.0013°
β	77.932 ± 0.002°
γ	66.2153 ± 0.0018°
Cell volume	1207.22 ± 0.11 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for all reflections included in the refinement	0.0324
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121606.cif
109091	2014-04-08	cif/ Adding structures of 4121606 via cif-deposit CGI script.	4121606.cif