Information card for entry 7709234

Structure parameters

• Formula: C36 H42 B3 F12 Fe N6 O6
• Calculated formula: C36 H42 B3 F12 Fe N6 O6
• Title of publication: Mononuclear Iron(III) Complex with Unusual Temperature Change of Color and Magneto-Structural Properties: Synthesis, Structure, Magnetization, Multi-frequency ESR and DFT Study
• Authors of publication: Garg, Nitish Kumar; Goriya, Yogesh; Seetharaman, Manojveer; Muratović, Senada; Pajić, Damir; Cetina, Mario; Petreska, Irina; Krupskaya, Yulia; Kataev, Vladislav; Johnson, Magnus T.; Wendt, Ola F.; Žilić, Dijana
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.3913 ± 0.0007 Å
• b: 14.3913 ± 0.0007 Å
• c: 38.125 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6838.2 ± 0.9 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No