Crystallography Open Database

Information card for entry 4108765

Preview

Coordinates	4108765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 F3 Ir O4 P S2
Calculated formula	C27 H35 F3 Ir O4 P S2
SMILES	[Ir]12345(SC6=C([P]1(C(C)C)C(C)C)c1ccccc1C6)(C#[O])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	New Cationic and Zwitterionic Cp*M(κ2-P,S) Complexes (M = Rh, Ir): Divergent Reactivity Pathways Arising from Alternative Modes of Ancillary Ligand Participation in Substrate Activation
Authors of publication	Kevin D. Hesp; Robert McDonald; Michael J. Ferguson; Mark Stradiotto
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16394 - 16406
a	9.1759 ± 0.0008 Å
b	10.9655 ± 0.0008 Å
c	15.4658 ± 0.0009 Å
α	80.643 ± 0.002°
β	75.359 ± 0.002°
γ	80.987 ± 0.002°
Cell volume	1474.66 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178833 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108765.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108765.cif
57135	2012-05-17	cif/ Adding structures of 4108765 via cif-deposit CGI script.	4108765.cif