Crystallography Open Database

Information card for entry 4334020

Preview

Coordinates	4334020.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dicarbonyl(<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	C19 H20 Ir N3 O2
Calculated formula	C19 H20 Ir N3 O2
SMILES	C1(=[N]([Ir](C#[O])(N1c1ccccc1)C#[O])c1ccccc1)N(CC)CC
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	17.3359 ± 0.0018 Å
b	17.3359 ± 0.0018 Å
c	6.177 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1856.4 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	118
Hermann-Mauguin space group symbol	P -4 n 2
Hall space group symbol	P -4 -2n
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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.	4334020.cif
99830	2014-02-03	cif/ Adding structures of 4334020 via cif-deposit CGI script.	4334020.cif