Information card for entry 4308836

Structure parameters

• Formula: C39 H45 Fe3 N15 O13
• Calculated formula: C39 H45 Fe3 N15 O13
• SMILES: [O]12[Fe]3456[n]7c8cccc7C(=O)N4C(NCC)=[O][Fe]4791[n]1c(cccc1C(=O)N7C(NCC)=[O][Fe]172([O]=C(N3C8=O)NCC)[n]2c(cccc2C(=O)N7C(NCC)=[O]9)C(=O)N1C(=[O]6)NCC)C(=O)N4C(NCC)=[O]5
• Title of publication: Synthesis, Structural Characterization, and Magnetic Studies of Polynuclear Iron Complexes with a New Disubstituted Pyridine Ligand
• Authors of publication: Hayley A. Burkill; Neil Robertson; Ramón Vilar; Andrew J. P. White; David J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3337 - 3346
• a: 19.754 ± 0.004 Å
• b: 12.848 ± 0.002 Å
• c: 18.185 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4615.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No