Information card for entry 7720089

Structure parameters

• Formula: C30 H43 Cl2 Fe N7 O3 S2
• Calculated formula: C30 H43 Cl2 Fe N7 O3 S2
• Title of publication: The single-crystal to single-crystal transformation in pentagonal bipyramidal Fe(II) complex with N 3 S 2 chelating ligand: switching on single-ion magnet properties via axial ligand substitution †
• Authors of publication: Zorina, Leokadiya; Simonov, Sergey Vladimirovich; Sasnovskaya, Valentina D.; Blagov, Maxim Andreevich; Korchagin, Denis V.; Zhidkov, Michael V.; Dmitriev, Alexey I.; Khramov, Evgeny; Yagubskii, Eduard Borisovich
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 13.6908 ± 0.0006 Å
• b: 15.3445 ± 0.0005 Å
• c: 17.0465 ± 0.0007 Å
• α: 90°
• β: 105.352 ± 0.005°
• γ: 90°
• Cell volume: 3453.3 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No