Crystallography Open Database

Information card for entry 4080931

Preview

Coordinates	4080931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 Cl F6 Ir N3 P
Calculated formula	C19 H26 Cl F6 Ir N3 P
SMILES	[IrH]1234(Cl)([NH2]Cc5c(N6C=1N(C=C6)C)cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Primary Amine Functionalized N-Heterocyclic Carbene Complexes of Iridium: Synthesis, Structure, and Catalysis
Authors of publication	O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3808
a	9.2564 ± 0.0003 Å
b	9.587 ± 0.0003 Å
c	13.6385 ± 0.0006 Å
α	107.41 ± 0.002°
β	91.275 ± 0.002°
γ	111.138 ± 0.002°
Cell volume	1065.57 ± 0.07 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0436
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178698 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/09.	4080931.cif
87953	2013-08-27	cif/ Adding structures of 4080929, 4080930, 4080931 via cif-deposit CGI script.	4080931.cif