Crystallography Open Database

Information card for entry 4066939

Preview

Coordinates	4066939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 I Ir N2
Calculated formula	C19 H24 I Ir N2
SMILES	[Ir]123(I)(=C4N(N=Cc5ccccc45)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Phthalazin-2-ylidenes As Cyclic Amino Aryl Carbene Ligands in Rhodium(I) and Iridium(I) Complexes
Authors of publication	Magriz, Antonio; Gómez-Bujedo, Silvia; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	22
Pages of publication	5941
a	8.7133 ± 0.0006 Å
b	14.6752 ± 0.0009 Å
c	14.886 ± 0.0009 Å
α	90°
β	103.326 ± 0.001°
γ	90°
Cell volume	1852.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0394
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178561 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/69.	4066939.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066939.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066939.cif
34028	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066936, 4066937, 4066938, 4066939, 4066940 via cif-deposit CGI script.	4066939.cif