Information card for entry 4309682

Structure parameters

• Formula: C84 H123 Fe N3 O3
• Calculated formula: C84 H123 Fe N3 O3
• SMILES: [Fe]123(Oc4c(cc(cc4N1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1N2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 16.656 ± 0.002 Å
• b: 14.648 ± 0.002 Å
• c: 33.433 ± 0.003 Å
• α: 90°
• β: 97.32 ± 0.01°
• γ: 90°
• Cell volume: 8090.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No