Crystallography Open Database

Information card for entry 4063662

Preview

Coordinates	4063662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 Ir N2 P
Calculated formula	C32 H42 Ir N2 P
SMILES	[Ir]123([P](c4c(N1CC[N]2(CC)CC)cccc4)(c1ccccc1)c1ccccc1)[CH]1=[CH]3CCCCCC1
Title of publication	Tunable Hemilabile Ligands for Adaptive Transition Metal Complexes
Authors of publication	Lindner, Ronald; van den Bosch, Bart; Lutz, Martin; Reek, Joost N. H.; van der Vlugt, Jarl Ivar
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	3
Pages of publication	499
a	10.5072 ± 0.00016 Å
b	10.6841 ± 0.0002 Å
c	13.3462 ± 0.0002 Å
α	102.812 ± 0.002°
β	97.385 ± 0.001°
γ	93.308 ± 0.001°
Cell volume	1443.05 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0152
Residual factor for significantly intense reflections	0.0129
Weighted residual factors for significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.0297
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178531 (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 4/06/36.	4063662.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063662.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063662.cif
32640	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063662 via cif-deposit CGI script.	4063662.cif