Crystallography Open Database

Information card for entry 4338054

Preview

Coordinates	4338054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.5 H51 Cl3 F3 Fe N6 O5 P S
Calculated formula	C58.5 H51 Cl3 F3 Fe N6 O5 P S
Title of publication	Dioxygen Reactivity of Biomimetic Fe(II) Complexes with Noninnocent Catecholate, o-Aminophenolate, and o-Phenylenediamine Ligands.
Authors of publication	Bittner, Michael M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	8
Pages of publication	4047 - 4061
a	15.5548 ± 0.0002 Å
b	17.2278 ± 0.0003 Å
c	23.4768 ± 0.0004 Å
α	97.7901 ± 0.0014°
β	91.8278 ± 0.0012°
γ	115.874 ± 0.0017°
Cell volume	5578.95 ± 0.18 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4338054.cif
112717	2014-05-04	cif/ Updating files of 4338051, 4338052, 4338053, 4338054 Original log message: Adding full bibliography for 4338051--4338054.cif.	4338054.cif
108898	2014-04-04	cif/ Adding structures of 4338051, 4338052, 4338053, 4338054 via cif-deposit CGI script.	4338054.cif