Crystallography Open Database

Information card for entry 1565314

Preview

Coordinates	1565314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H47 Cl3 F6 Fe N7 O P
Calculated formula	C34 H47 Cl3 F6 Fe N7 O 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	15.0611 ± 0.0014 Å
b	27.64 ± 0.002 Å
c	9.9365 ± 0.0007 Å
α	90°
β	106.973 ± 0.005°
γ	90°
Cell volume	3956.3 ± 0.6 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
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	0.241
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.2419
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	1565314.cif