Crystallography Open Database

Information card for entry 4068586

Preview

Coordinates	4068586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 F6 Ir N2 P
Calculated formula	C27 H32 F6 Ir N2 P
SMILES	[IrH2]12345(=C6N(C=CN6c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)[cH]6[cH]5[cH]4[cH]3[cH]2[cH]16.[P](F)(F)(F)(F)(F)[F-]
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	16.074 ± 0.001 Å
b	10.979 ± 0.0006 Å
c	16.1079 ± 0.001 Å
α	90°
β	111.065 ± 0.001°
γ	90°
Cell volume	2652.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	0.843
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.	4068586.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068586.cif
39890	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068586, 4068587, 4068588, 4068589, 4068590, 4068591 via cif-deposit CGI script.	4068586.cif