Crystallography Open Database

Information card for entry 1507055

Preview

Coordinates	1507055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H72 Cl2 N2 P2 Ru Si2
Calculated formula	C71 H72 Cl2 N2 P2 Ru Si2
SMILES	[Ru]12([P](c3c(c4ccccc4c([Si](C)(C)C)c3)c3c([P]1(c1ccccc1)c1ccccc1)cc([Si](C)(C)C)c1ccccc31)(c1ccccc1)c1ccccc1)(Cl)([NH2][C@@H]([C@H]([NH2]2)c1ccccc1)c1ccccc1)Cl.Cc1ccccc1
Title of publication	4,4'-Disubstituted BINAPs for highly enantioselective Ru-catalyzed asymmetric hydrogenation of ketones.
Authors of publication	Hu, Aiguo; Ngo, Helen L.; Lin, Wenbin
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	17
Pages of publication	2937 - 2940
a	11.856 ± 0.0003 Å
b	24.0874 ± 0.0006 Å
c	24.6255 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7032.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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 all reflections	0.0692
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507055.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507055.cif
51644	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507055 via cif-deposit CGI script.	1507055.cif