Crystallography Open Database

Information card for entry 4070925

Preview

Coordinates	4070925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 Cl F6 Ir N2 P2
Calculated formula	C27 H34 Cl F6 Ir N2 P2
SMILES	[IrH]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)(c1cn(C(C)C)c[n+]1C[P]4(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Iridium Abnormal N-Heterocyclic Carbene Hydrides via Highly Selective C−H Activation
Authors of publication	Song, Guoyong; Wang, Xinjiao; Li, Yongxin; Li, Xingwei
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1187
a	12.837 ± 0.0005 Å
b	18.8931 ± 0.0008 Å
c	23.392 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5673.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178598 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/09.	4070925.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070925.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070925.cif
42850	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070925 via cif-deposit CGI script.	4070925.cif