Crystallography Open Database

Information card for entry 1540428

Preview

Coordinates	1540428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H92 Cl14 Fe4 N8
Calculated formula	C76 H92 Cl14 Fe4 N8
Title of publication	Oxidation triggers extensive conjugation and unusual stabilization of two di-heme dication diradical intermediates: role of bridging group for electronic communication
Authors of publication	Sil, Debangsu; Dey, Soumyajit; Kumar, Amit; Bhowmik, Susovan; Rath, Sankar Prasad
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1212
a	15.165 ± 0.005 Å
b	18.236 ± 0.005 Å
c	15.623 ± 0.005 Å
α	90 ± 0.005°
β	103.044 ± 0.005°
γ	90 ± 0.005°
Cell volume	4209 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
175898 (current)	2016-02-04	cif/ Updating files of 1540427, 1540428 Original log message: Adding full bibliography for 1540427--1540428.cif.	1540428.cif
169774	2015-10-28	cif/ Adding structures of 1540427, 1540428 via cif-deposit CGI script.	1540428.cif