Crystallography Open Database

Information card for entry 4306827

Preview

Coordinates	4306827.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(η^4^-Cyclooctadiene)(<i>N</i>,<i>N</i>-diethyl-<i>N'</i>,<i>N''</i>- diphenylguanidinato-κ^2^<i>N'</i>,<i>N''</i>)iridium(I)
Formula	C25 H32 Ir N3
Calculated formula	C25 H32 Ir N3
SMILES	[Ir]1234([N](=C(N1c1ccccc1)N(CC)CC)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	Synthesis, Characterization, and O2 Reactivity of Iridium(I) Complexes Supported by Guanidinato Ligands
Authors of publication	Jan-Uwe Rohde; Matthew R. Kelley; Wei-Tsung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11461 - 11463
a	10.2528 ± 0.0011 Å
b	17.8077 ± 0.0019 Å
c	12.6997 ± 0.0014 Å
α	90°
β	107.034 ± 0.005°
γ	90°
Cell volume	2217 ± 0.4 Å³
Cell temperature	209 ± 2 K
Ambient diffraction temperature	209 ± 2 K
Number of distinct elements	4
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	0.0371
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179106 (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 4/30/68.	4306827.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306827.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306827.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306827.cif