Information card for entry 7009744

Structure parameters

• Formula: C20 H20 Fe N14 O6
• Calculated formula: C20 H20 Fe N14 O6
• SMILES: [Fe]1234([n]5cccn5C(n5ccc[n]15)n1ccc[n]31)[n]1cccn1C(n1ccc[n]21)n1ccc[n]41.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Structures and spectra of bis-tripodal iron(II) chelates, [FeL2]2+, where L = tris(pyrazol-1-yl)methane, tris(pyridin-2-yl)methane, bis(pyrazol-1-yl)(pyridin-2-yl)methane and tris(pyridin-2-yl)phosphine oxide. Magnetism and spin crossover in the (pz)3CH case
• Authors of publication: Anderson, Peter A.; Astley, Timothy; Hitchman, Michael A.; Keene, F. Richard; Moubaraki, Boujemaa; Murray, Keith S.; Skelton, Brian W.; Tiekink, Edward R. T.; Toftlund, Hans; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3505
• a: 7.739 ± 0.004 Å
• b: 9.969 ± 0.001 Å
• c: 16.321 ± 0.002 Å
• α: 90°
• β: 104.21 ± 0.03°
• γ: 90°
• Cell volume: 1220.6 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections: 1.421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.586
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No