Crystallography Open Database

Information card for entry 4102825

Preview

Coordinates	4102825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H180 F12 Mn2 N4 O12 Sb2
Calculated formula	C101 H180 F12 Mn2 N4 O12 Sb2
Title of publication	Mechanism of the Enantioselective Oxidation of Racemic Secondary Alcohols Catalyzed by Chiral Mn(III)-Salen Complexes
Authors of publication	M. Kevin Brown; Megan M. Blewett; James R. Colombe; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11165 - 11170
a	9.7378 ± 0.0012 Å
b	16.16 ± 0.002 Å
c	19.357 ± 0.002 Å
α	74.762 ± 0.004°
β	78.464 ± 0.004°
γ	87.099 ± 0.004°
Cell volume	2879.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0374
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
178774 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/28.	4102825.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102825.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102825.cif
25744	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102825 via cif-deposit CGI script.	4102825.cif