Crystallography Open Database

Information card for entry 4106585

Preview

Coordinates	4106585.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	michael037b
Chemical name	michael037b
Formula	C59 H68 B Mn N4 O3 S
Calculated formula	C59 H68 B Mn N4 O3 S
SMILES	C1(C)(C)C(C)=[N]2CC[N]34Cc5ccc6ccccc6[n]5[Mn]24([n]2c4c(ccc2C3)cccc4)(OOC(C)(C)C)S1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.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	13.541 ± 0.003 Å
b	13.757 ± 0.004 Å
c	14.826 ± 0.004 Å
α	73.397 ± 0.014°
β	82.728 ± 0.013°
γ	76.658 ± 0.014°
Cell volume	2569.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.3733
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
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.	4106585.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106585.cif
53387	2012-04-19	cif/ Adding structures of 4106585 via cif-deposit CGI script.	4106585.cif