Information card for entry 4347543

Structure parameters

• Formula: C55 H77 B3 F12 Fe2 N14 O5
• Calculated formula: C55 H77 B3 F12 Fe2 N14 O5
• Title of publication: Controlling the Reactivity of Bifunctional Ligands: Carboxylate-Bridged Nonheme Diiron(II) Complexes Bearing Free Thiol Groups.
• Authors of publication: Pal, Nabhendu; Majumdar, Amit
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3181 - 3191
• a: 12.779 ± 0.005 Å
• b: 15.586 ± 0.007 Å
• c: 17.908 ± 0.008 Å
• α: 78.693 ± 0.006°
• β: 86.825 ± 0.005°
• γ: 68.87 ± 0.005°
• Cell volume: 3262 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1922
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No