Information card for entry 1547947

Structure parameters

• Formula: C51 H91 Cl21 Fe N14 O6
• Calculated formula: C51 H91 Cl21 Fe N14 O6
• SMILES: [Fe]12345N6N7CN8N1C(=O)C(=O)N2N1CN(N3C(=O)C6=O)CN(N4C(=O)C(=O)N5N(C7)C8)C1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 13.1207 ± 0.001 Å
• b: 15.5348 ± 0.0011 Å
• c: 22.321 ± 0.0016 Å
• α: 72.773 ± 0.004°
• β: 77.36 ± 0.004°
• γ: 70.252 ± 0.004°
• Cell volume: 4054.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No