Crystallography Open Database

Information card for entry 1560262

Preview

Coordinates	1560262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H73 Cl2 N2 O3.5 P2 Ru
Calculated formula	C57 H73 Cl2 N2 O3.5 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P]3(Oc4c(cc(cc4c4c(O3)c(cc(c4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC[P]1(c1ccccc1)c1ccccc1)[NH2][C@H]([C@@H]([NH2]2)c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	A combined experimental and computational study to decipher complexity in the asymmetric hydrogenation of imines with Ru catalysts bearing atropisomerizable ligands
Authors of publication	León, Félix; Comas-Vives, Aleix; Álvarez, Eleuterio; Pizzano, Antonio
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	7
Pages of publication	2497 - 2511
a	16.268 ± 0.003 Å
b	17.763 ± 0.003 Å
c	23.082 ± 0.004 Å
α	87.715 ± 0.01°
β	81.35 ± 0.01°
γ	66.621 ± 0.009°
Cell volume	6051.3 ± 1.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.2425
Weighted residual factors for all reflections included in the refinement	0.2708
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1560262.cif
264853	2021-05-05	cif/ Updating files of 1560262, 1560263, 1560264, 1560265, 1560266 Original log message: Adding full bibliography for 1560262--1560266.cif.	1560262.cif
261490	2021-02-04	cif/ Adding structures of 1560262, 1560263, 1560264, 1560265, 1560266 via cif-deposit CGI script.	1560262.cif