Crystallography Open Database

Information card for entry 4117926

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Coordinates	4117926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 B Br F4 Ir N O2 P
Calculated formula	C59 H55 B Br F4 Ir N O2 P
Title of publication	Origins of Enantioselectivity during Allylic Substitution Reactions Catalyzed by Metallacyclic Iridium Complexes
Authors of publication	Sherzod T. Madrahimov; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8136 - 8147
a	11.7247 ± 0.0004 Å
b	17.6448 ± 0.0006 Å
c	23.93 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4950.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0703
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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