Crystallography Open Database

Information card for entry 4113716

Preview

Coordinates	4113716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 F6 Mn N4 O6 S2
Calculated formula	C18 H22 F6 Mn N4 O6 S2
SMILES	[Mn]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C[N]1(C)CC[N]2(C)Cc1[n]3cccc1
Title of publication	Efficient Epoxidation of Electron-Deficient Olefins with a Cationic Manganese Complex
Authors of publication	Andrew Murphy; Geraud Dubois; T. D. P. Stack
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5250 - 5251
a	9.4259 ± 0.0006 Å
b	17.4816 ± 0.0009 Å
c	30.462 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5019.5 ± 0.5 Å³
Cell temperature	273.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.686
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178908 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/37.	4113716.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113716.cif
66987	2012-09-18	cif/ Adding structures of 4113716 via cif-deposit CGI script.	4113716.cif