Information card for entry 7709446

Structure parameters

• Formula: C16 H34 Cl Fe N7 O4
• Calculated formula: C16 H34 Cl Fe N7 O4
• SMILES: [Fe]1234(ON5C6(N(O1)C1(N(O2)C5(CN(C6)C1)C)C)C)[NH]1CC[NH]3CC[NH]4CC1.[Cl-].OC
• Title of publication: Iron(IV) Complexes with Tetraazaadamantane-based Ligands: Synthesis, Structure, Application in Dioxygen Activation and Labeling of Biomolecules
• Authors of publication: Golovanov, Ivan; Leonov, Anton; Lesnikov, Vladislav; Pospelov, Evgeny; Frolov, Kirill V.; Korlyukov, Alexander; Nelyubina, Yulia V.; Novikov, Valentin V.; Sukhorukov, Alexey Yurievich
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 18.597 ± 0.013 Å
• b: 13.184 ± 0.009 Å
• c: 19.167 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4699 ± 6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1855
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No