Crystallography Open Database

Information card for entry 4072313

Preview

Coordinates	4072313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 F6 I Ir N2 Sb
Calculated formula	C24 H29 F6 I Ir N2 Sb
SMILES	[IrH]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)(=C1C=CN(c2ccc3ccc[n]4c3c12)CCCC)I.[F-][Sb](F)(F)(F)(F)F
Title of publication	Pyridine-Based N-Heterocyclic Carbene Hydride Complexes of Iridium via C−H Activation
Authors of publication	Song, Guoyong; Zhang, Yao; Su, Yan; Deng, Weiqiao; Han, Keli; Li, Xingwei
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	23
Pages of publication	6193
a	14.5088 ± 0.0004 Å
b	12.9346 ± 0.0003 Å
c	14.1699 ± 0.0004 Å
α	90°
β	99.892 ± 0.001°
γ	90°
Cell volume	2619.67 ± 0.12 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	0.022
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0456
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178612 (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 4/07/23.	4072313.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072313.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072313.cif
44348	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072313 via cif-deposit CGI script.	4072313.cif