Crystallography Open Database

Information card for entry 4108766

Preview

Coordinates	4108766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H41 B F20 Ir P S
Calculated formula	C51 H41 B F20 Ir P S
SMILES	[IrH]12345([S](C6=C([P]1(C(C)C)C(C)C)c1ccccc1C6)CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	11.2171 ± 0.0009 Å
b	12.4867 ± 0.001 Å
c	18.0424 ± 0.0014 Å
α	90°
β	103.933 ± 0.001°
γ	90°
Cell volume	2452.7 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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.	4108766.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108766.cif
57136	2012-05-17	cif/ Adding structures of 4108766 via cif-deposit CGI script.	4108766.cif