Information card for entry 4309683

Structure parameters

• Formula: C84 H123 Fe N3 O3
• Calculated formula: C84 H123 Fe N3 O3
• Title of publication: Tuning of Spin Transition in Radical-Containing Iron(III) Complexes by Remote Ligand Substituents
• Authors of publication: Soumen Mukherjee; Thomas Weyhermüller; Eckhard Bill; Karl Wieghardt; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7099 - 7108
• a: 17.0012 ± 0.0008 Å
• b: 14.8159 ± 0.0006 Å
• c: 33.897 ± 0.002 Å
• α: 90°
• β: 96.76 ± 0.01°
• γ: 90°
• Cell volume: 8478.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No