Information card for entry 4336794

Structure parameters

• Common name: Santiago11
• Chemical name: Santiago11
• Formula: C21 H29 F6 Fe N4 O P
• Calculated formula: C21 H29 F6 Fe N4 O P
• SMILES: [Fe]1234OC(C(=[N]1CC[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 15.909 ± 0.0011 Å
• b: 17.1316 ± 0.0012 Å
• c: 17.661 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4813.4 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.1772
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No