Crystallography Open Database

Information card for entry 4067362

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Structure parameters

Formula	C72 H72 Cl2 N4 O P2 Ru
Calculated formula	C72 H72 Cl2 N4 O P2 Ru
Title of publication	Benzimidazoles as Ligands in the Ruthenium-Catalyzed Enantioselective Bifunctional Hydrogenation of Ketones
Authors of publication	Praetorius, Jeremy M.; Wang, Ruiyao; Crudden, Cathleen M.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	3
Pages of publication	554
a	12.5121 ± 0.0016 Å
b	22.639 ± 0.003 Å
c	21.756 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6162.6 ± 1.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4067362.cif
178564	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/73.	4067362.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067362.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067362.cif
34176	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067362 via cif-deposit CGI script.	4067362.cif