Crystallography Open Database

Information card for entry 4023868

Preview

Coordinates	4023868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H76 Cl2 N2 O2 P2 Ru
Calculated formula	C66 H76 Cl2 N2 O2 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P](c3ccc(C)cc3)(c3ccc(cc3)C)c3ccc4ccccc4c3c3c([P]1(c1ccc(cc1)C)c1ccc(cc1)C)ccc1c3cccc1)[NH2][C@H](c1ccccc1)C[N]2(C)C.O(CC)CC.O(CC)CC
Title of publication	Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by the TolBINAP/DMAPEN-Ruthenium(II) Complex: A Significant Effect of N-Substituents of Chiral 1,2-Diamine Ligands on Enantioselectivity
Authors of publication	Hirohito Ooka; Noriyoshi Arai; Keita Azuma; Nobuhito Kurono; Takeshi Ohkuma
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	9084 - 9093
a	21.1651 ± 0.0015 Å
b	21.4566 ± 0.0018 Å
c	12.9527 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5882.2 ± 0.8 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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