Crystallography Open Database

Information card for entry 4111445

Preview

Coordinates	4111445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 F12 Ir N4 P2
Calculated formula	C23 H28 F12 Ir N4 P2
SMILES	[Ir]1234([CH2]=[CH2]1)[n]1c(C[N]4(Cc4[n]2c(ccc4)C)Cc2[n]3c(ccc2)C)cccc1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	IrII(ethene): Metal or Carbon Radical?
Authors of publication	Dennis G. H. Hetterscheid; Jasper Kaiser; Eduard Reijerse; Theo P. J. Peters; Simone Thewissen; Arno N. J. Blok; Jan M. M. Smits; René de Gelder; Bas de Bruin
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1895 - 1905
a	13.072 ± 0.002 Å
b	12.454 ± 0.002 Å
c	18.86 ± 0.003 Å
α	90°
β	109.734 ± 0.011°
γ	90°
Cell volume	2890.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for all reflections	0.1011
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections	1.051
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178885 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14.	4111445.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111445.cif
63044	2012-07-13	cif/ Adding structures of 4111445 via cif-deposit CGI script.	4111445.cif