Crystallography Open Database

Information card for entry 4104455

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Coordinates	4104455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 F3 Ir N O5 P S
Calculated formula	C60 H58 F3 Ir N O5 P S
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	11.4816 ± 0.0007 Å
b	20.3721 ± 0.0013 Å
c	12.4196 ± 0.0008 Å
α	90°
β	115.692 ± 0.001°
γ	90°
Cell volume	2617.8 ± 0.3 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	0.0224
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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