Information card for entry 4336793

Structure parameters

• Common name: michael091
• Chemical name: michael091
• Formula: C48 H70 F12 Fe2 N10 O4 P2
• Calculated formula: C48 H70 F12 Fe2 N10 O4 P2
• SMILES: C1(C)(C)C(C)=[N]2CC[N]3(Cc4cccc(C)[n]4[Fe]423([OH][Fe]235([N](=C(C(C)(C)O3)C)CC[N]2(Cc2cccc(C)n2)Cc2cccc(C)[n]52)[OH]4)O1)Cc1cccc(C)n1.[P](F)(F)(F)(F)(F)[F-].CCC#N.[P](F)(F)(F)(F)(F)[F-].CCC#N
• Title of publication: Isolation and Characterization of a Dihydroxo-Bridged Iron(III,III)(μ-OH)2 Diamond Core Derived from Dioxygen
• Authors of publication: Michael K. Coggins; Santiago Toledo; Julie A. Kovacs
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13325 - 13331
• a: 11.237 ± 0.002 Å
• b: 11.403 ± 0.002 Å
• c: 13.334 ± 0.002 Å
• α: 70.554 ± 0.009°
• β: 66.281 ± 0.009°
• γ: 87.391 ± 0.01°
• Cell volume: 1467.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No