Crystallography Open Database

Information card for entry 1547948

Preview

Coordinates	1547948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78.56 As2 Fe N12 O19.28
Calculated formula	C60 H78.564 As2 Fe N12 O19.282
SMILES	[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe]12345N6N7CN8N1C(=O)C(=O)N2N1CN(N3C(=O)C6=O)CN(N4C(=O)C(=O)N5N(C7)C8)C1.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Indefinitely stable iron(IV) cage complexes formed in water by air oxidation
Authors of publication	Stefania Tomyn; Sergii I. Shylin; Dmytro Bykov; Vadim Ksenofontov; Elzbieta Gumienna-Kontecka; Volodymyr Bon; Igor O. Fritsky
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14099
a	21.088 ± 0.0004 Å
b	21.0711 ± 0.0004 Å
c	29.6134 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	13158.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1337
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
203037 (current)	2017-11-10	cif/ Adding structures of 1547948 via cif-deposit CGI script.	1547948.cif