Crystallography Open Database

Information card for entry 4110931

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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)c5cccc6c5[C@@]5(CC6)CCc6cccc(c56)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	13.046 ± 0.002 Å
b	13.046 ± 0.002 Å
c	36.506 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	5381 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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