Crystallography Open Database

Information card for entry 4104456

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Coordinates	4104456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 F6 Ir N O2 P Sb
Calculated formula	C60 H60 F6 Ir N O2 P Sb
Title of publication	The Allyl Intermediate in Regioselective and Enantioselective Iridium-Catalyzed Asymmetric Allylic Substitution Reactions
Authors of publication	Sherzod T. Madrahimov; Dean Markovic; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7228 - 7229
a	11.84 ± 0.005 Å
b	20.679 ± 0.009 Å
c	12.619 ± 0.006 Å
α	90°
β	117.75 ± 0.006°
γ	90°
Cell volume	2734 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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