Crystallography Open Database

Information card for entry 1540427

Preview

Coordinates	1540427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H96 Cl16 Fe2 N8 O18
Calculated formula	C78 H96 Cl16 Fe2 N8 O18
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	31.467 ± 0.005 Å
b	9.589 ± 0.005 Å
c	30.77 ± 0.005 Å
α	90°
β	91.556 ± 0.005°
γ	90°
Cell volume	9281 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 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.	1540427.cif
169774	2015-10-28	cif/ Adding structures of 1540427, 1540428 via cif-deposit CGI script.	1540427.cif