Crystallography Open Database

Information card for entry 4068589

Preview

Coordinates	4068589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Cl4 F6 Ir N5 P
Calculated formula	C29 H37 Cl4 F6 Ir N5 P
SMILES	[IrH]1([N]#CC)([N]#CC)([N]#CC)=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C1)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
Title of publication	LabileN-Heterocyclic Carbene Complexes of Iridium
Authors of publication	Torres, Olga; Martín, Marta; Sola, Eduardo
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	863
a	8.1151 ± 0.0006 Å
b	12.2121 ± 0.0009 Å
c	18.4128 ± 0.0014 Å
α	93.213 ± 0.002°
β	92.829 ± 0.002°
γ	91.661 ± 0.002°
Cell volume	1818.7 ± 0.2 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 0.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	0.76
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
178575 (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 4/06/85.	4068589.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068589.cif
39890	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068586, 4068587, 4068588, 4068589, 4068590, 4068591 via cif-deposit CGI script.	4068589.cif