Crystallography Open Database

Information card for entry 4065618

Preview

Coordinates	4065618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 F4 Ir
Calculated formula	C14 H19 F4 Ir
SMILES	[Ir]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)([CH2]=[CH2]5)=C(F)C(F)(F)F
Title of publication	Synthesis and Structural and Computational Studies of a Conformationally Locked (η1-Perfluoroalkylidene)(η2-alkene) Transition Metal Complex: Ir(Cp*)(CFCF3)(C2H4)
Authors of publication	Yuan, Jian; Hughes, Russell P.; Golen, James A.; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	8
Pages of publication	1942
a	23.741 ± 0.0012 Å
b	8.6351 ± 0.0004 Å
c	13.9713 ± 0.0007 Å
α	90°
β	92.813 ± 0.001°
γ	90°
Cell volume	2860.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0168
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.0362
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178549 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/56.	4065618.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065618.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065618.cif
33626	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4065617, 4065618 via cif-deposit CGI script.	4065618.cif