Crystallography Open Database

Information card for entry 4106586

Preview

Coordinates	4106586.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	michael039
Chemical name	michael039
Formula	C66 H73 B Mn N5 O3 S
Calculated formula	C66 H73 B Mn N5 O3 S
SMILES	CC1(C)C(C)=[N]2CC[N]34Cc5ccc6ccccc6[n]5[Mn]24([n]2c(C3)ccc3ccccc23)(OOC(C)(C)c2ccccc2)S1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.CCOCC
Title of publication	Structural and Spectroscopic Characterization of Metastable Thiolate-Ligated Manganese(III)-Alkylperoxo Species
Authors of publication	Michael K. Coggins; Julie A. Kovacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12470 - 12473
a	15.098 ± 0.005 Å
b	20.289 ± 0.007 Å
c	20.645 ± 0.007 Å
α	69.84 ± 0.02°
β	83.47 ± 0.02°
γ	78.29 ± 0.02°
Cell volume	5806 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.4381
Residual factor for significantly intense reflections	0.162
Weighted residual factors for significantly intense reflections	0.3001
Weighted residual factors for all reflections included in the refinement	0.4441
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
178811 (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 4/10/65.	4106586.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106586.cif
53388	2012-04-19	cif/ Adding structures of 4106586 via cif-deposit CGI script.	4106586.cif