Crystallography Open Database

Information card for entry 4070924

Preview

Coordinates	4070924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cl F6 Ir N2 P2
Calculated formula	C26 H32 Cl F6 Ir N2 P2
SMILES	[IrH]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)(c1cn(C)c[n+]1CC[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	12.5058 ± 0.0004 Å
b	7.2918 ± 0.0002 Å
c	29.657 ± 0.0011 Å
α	90°
β	95.284 ± 0.002°
γ	90°
Cell volume	2692.92 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0391
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	4070924.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070924.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070924.cif
42848	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070924 via cif-deposit CGI script.	4070924.cif