Crystallography Open Database

Information card for entry 7038604

Preview

Coordinates	7038604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 F24 Fe2 N16 O P4
Calculated formula	C32 H32 F24 Fe2 N16 O P4
Title of publication	Binding of molecular oxygen by an artificial heme analogue: investigation on the formation of an Fe-tetracarbene superoxo complex.
Authors of publication	Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; D'Elia, Valerio; Högerl, Manuel P; Basset, Jean-Marie; Kühn, Fritz E
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	15
Pages of publication	6449 - 6455
a	13.6871 ± 0.0003 Å
b	13.6871 ± 0.0003 Å
c	25.6258 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4800.65 ± 0.19 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7038604.cif
182685	2016-05-06	cif/ Updating files of 7038604 Original log message: Adding full bibliography for 7038604.cif.	7038604.cif
177031	2016-02-27	cif/ Adding structures of 7038604 via cif-deposit CGI script.	7038604.cif