Crystallography Open Database

Information card for entry 4075400

Preview

Coordinates	4075400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 F6 Ir P
Calculated formula	C15 H24 F6 Ir P
SMILES	[Ir]1234([P](C)(C)C)(F)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C(F)(F)C(F)(F)F
Title of publication	Synthesis and Structural Characterization of (Perfluoroalkyl)fluoroiridium(III) and (Perfluoroalkyl)methyliridium(III) Compounds
Authors of publication	Bourgeois, Cheryl J.; Garratt, Shaun A.; Hughes, Russell P.; Larichev, Roman B.; Smith, Jeremy M.; Ward, Antony J.; Willemsen, Stefan; Zhang, Donghui; DiPasquale, Antonio G.; Zakharov, Lev N.; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	14
Pages of publication	3474
a	9.0365 ± 0.0019 Å
b	17.816 ± 0.004 Å
c	22.964 ± 0.005 Å
α	90°
β	95.502 ± 0.003°
γ	90°
Cell volume	3680 ± 1.4 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	5
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	0.0562
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178643 (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 4/07/54.	4075400.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075400.cif
49228	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075397, 4075398, 4075399, 4075400, 4075401 via cif-deposit CGI script.	4075400.cif