Crystallography Open Database

Information card for entry 4334021

Preview

Coordinates	4334021.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>- bis(4-methylphenyl)guanidinato-κ^2^<i>N'</i>,<i>N''</i>)iridium(I)
Formula	C27 H36 Ir N3
Calculated formula	C27 H36 Ir N3
SMILES	[Ir]1234([N](=C(N1c1ccc(cc1)C)N(CC)CC)c1ccc(cc1)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	Guanidinato Complexes of Iridium: Ligand-Donor Strength, O2 Reactivity, and (Alkene)peroxoiridium(III) Intermediates
Authors of publication	Matthew R. Kelley; Jan-Uwe Rohde
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2564 - 2580
a	9.5336 ± 0.0011 Å
b	9.6634 ± 0.0011 Å
c	13.6109 ± 0.0015 Å
α	87.444 ± 0.005°
β	89.343 ± 0.005°
γ	74.719 ± 0.005°
Cell volume	1208.4 ± 0.2 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
179443 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/40.	4334021.cif
99831	2014-02-03	cif/ Adding structures of 4334021 via cif-deposit CGI script.	4334021.cif