Crystallography Open Database

Information card for entry 4104653

Preview

Coordinates	4104653.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(<i>N</i>,<i>N</i>-dimethyl-<i>N'</i>,<i>N''</i>- diphenylguanidinato-κ^2^<i>N'</i>,<i>N''</i>)iridium(IV) hexafluorophosphate
Formula	C45 H48 F6 Ir N9 P
Calculated formula	C45 H48 F6 Ir N9 P
SMILES	C1(=[N](c2ccccc2)[Ir]23(N1c1ccccc1)([N](=C(N2c1ccccc1)N(C)C)c1ccccc1)[N](=C(N3c1ccccc1)N(C)C)c1ccccc1)N(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Stabilization of Iridium(IV) by Monoanionic Dialkyldiarylguanidinato Ligands
Authors of publication	Jan-Uwe Rohde; Wei-Tsung Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9162 - 9163
a	20.745 ± 0.003 Å
b	20.745 ± 0.003 Å
c	20.745 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8928 ± 2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	6
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
178792 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/46.	4104653.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104653.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104653.cif
29679	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104653 via cif-deposit CGI script.	4104653.cif