Crystallography Open Database

Information card for entry 4110932

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Structure parameters

Formula	C75 H58 B F24 Ir N O P
Calculated formula	C75 H58 B F24 Ir N O P
SMILES	[Ir]1234([P](c5ccccc5)(c5ccccc5)c5cccc6CC[C@@]7(c56)CCc5c7c(ccc5)C5=[N]1[C@H](CO5)C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Well-Defined Chiral Spiro Iridium/Phosphine-Oxazoline Cationic Complexes for Highly Enantioselective Hydrogenation of Imines at Ambient Pressure
Authors of publication	Shou-Fei Zhu; Jian-Bo Xie; Yong-Zhen Zhang; Shen Li; Qi-Lin Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12886 - 12891
a	13.888 ± 0.004 Å
b	20.666 ± 0.006 Å
c	25.416 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	7295 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1235
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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