Crystallography Open Database

Information card for entry 7118874

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Coordinates	7118874.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ir-SBAP-Me
Formula	C76 H66 B F24 Ir N O P
Calculated formula	C76 H66 B F24 Ir N O P
Title of publication	Enantioselective iridium-catalyzed hydrogenation of β,β-disubstituted nitroalkenes.
Authors of publication	Yu, Yan-Bo; Cheng, Lei; Li, Yi-Pan; Fu, Yue; Zhu, Shou-Fei; Zhou, Qi-Lin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	26
Pages of publication	4812 - 4815
a	13.5677 ± 0.001 Å
b	13.0684 ± 0.0009 Å
c	20.6626 ± 0.0016 Å
α	90°
β	105.603 ± 0.001°
γ	90°
Cell volume	3528.6 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.017
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for significantly intense reflections	0.0312
Weighted residual factors for all reflections included in the refinement	0.0314
Goodness-of-fit parameter for all reflections included in the refinement	0.705
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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