Crystallography Open Database

Information card for entry 1565313

Preview

Coordinates	1565313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H60 F6 Fe N7 O4.5 P
Calculated formula	C38.5 H60 F6 Fe N7 O4.5 P
Title of publication	Second sphere effects on H2O2 activation by non-heme FeII complexes: Role of a phenol group in the [H2O2]-dependent accumulation of FeIVO vs FeIIIOOH
Authors of publication	Rebilly, Jean-Noël; Herrero, Christian; Sénéchal-David, Katell; Guillot, Régis; Inceoglu, Tanya; Maisonneuve, Hélène; Banse, Frédéric
Journal of publication	Chemical Science
Year of publication	2021
a	41.523 ± 0.002 Å
b	10.7009 ± 0.0005 Å
c	21.0891 ± 0.001 Å
α	90°
β	100.475 ± 0.002°
γ	90°
Cell volume	9214.4 ± 0.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1353
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2758
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
270737 (current)	2021-11-18	cif/ Adding structures of 1565313, 1565314 via cif-deposit CGI script.	1565313.cif