Information card for entry 1547948

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 ų
• 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 Fobs: No