Information card for entry 7711241

Structure parameters

• Formula: C49 H78 Fe4 N12 O13 Se4
• Calculated formula: C47 H70 Fe4 N12 O11 Se4
• Title of publication: Air oxidation-induced single-crystal-to-single-crystal transformation of a mixed-valence tetranuclear Fe(II)-Fe(III) complex
• Authors of publication: Shin, Jong Won; Ullah , Ihsan; Tokunaga, Ryuya; Hayami, Shinya; Min, Kil Sik
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 18.912 ± 0.004 Å
• b: 17.656 ± 0.004 Å
• c: 20.462 ± 0.004 Å
• α: 90°
• β: 110.52 ± 0.03°
• γ: 90°
• Cell volume: 6399 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.65 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No