Crystallography Open Database

Information card for entry 4119579

4119578 << 4119579 >> 4119580

Preview

Coordinates	4119579.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	michael055a
Chemical name	michael055a
Formula	C108 H128 B2 Mn2 N14 O2 S2
Calculated formula	C108 H128 B2 Mn2 N14 O2 S2
Title of publication	Characterization of Metastable Intermediates Formed in the Reaction between a Mn(II) Complex and Dioxygen, Including a Crystallographic Structure of a Binuclear Mn(III)-Peroxo Species
Authors of publication	Michael K. Coggins; Xianru Sun; Yeonju Kwak; Edward I. Solomon; Elena Rybak-Akimova; Julie A. Kovacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5631 - 5640
a	14.2799 ± 0.001 Å
b	18.3957 ± 0.0014 Å
c	18.5282 ± 0.0013 Å
α	90°
β	94.541 ± 0.002°
γ	90°
Cell volume	4851.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1419
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178966 (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 4/11/95.	4119579.cif
103739	2014-03-06	cif/ Adding structures of 4119579 via cif-deposit CGI script.	4119579.cif