Information card for entry 4326758

Structure parameters

• Common name: Mono-Fe
• Formula: C49 H68 B Fe N10 O3
• Calculated formula: C49 H57 B Fe N10 O2.5
• Title of publication: Pyrazolylborates and Their Importance in Tuning Single-Molecule Magnet Properties of {FeIII2NiII} Complexes
• Authors of publication: Yuan-Zhu Zhang; Uma P. Mallik; Nigam P. Rath; Rodolphe Clérac; Stephen M. Holmes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10537 - 10539
• a: 20.6251 ± 0.0016 Å
• b: 11.8157 ± 0.0007 Å
• c: 39.039 ± 0.002 Å
• α: 90°
• β: 93.151 ± 0.005°
• γ: 90°
• Cell volume: 9499.4 ± 1 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: 0.0769
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No