Information card for entry 4309681

Structure parameters

• Formula: C60 H69 F6 Fe N3 O3
• Calculated formula: C60 H69 F6 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: 25.671 ± 0.0004 Å
• b: 24.8786 ± 0.0004 Å
• c: 17.9867 ± 0.0003 Å
• α: 90°
• β: 105.5 ± 0.01°
• γ: 90°
• Cell volume: 11069.6 ± 0.6 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: 0.0458
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No