Information card for entry 4350343

Structure parameters

• Formula: C18 H30 Cl2 Fe N8 O8
• Calculated formula: C18 H30 Cl2 Fe N8 O8
• SMILES: [Fe]12345[n]6c([nH]cc6C=[N]1CCC[NH]2CC[NH]3CCC[N]4=Cc1[n]5c([nH]c1)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural-electronic correlation in the first-order phase transition of [FeH2L2-Me](ClO4)2 (H2L2-Me = bis[((2-methylimidazol-4-yl)methylidene)-3- aminopropyl]ethylenediamine).
• Authors of publication: Bréfuel, Nicolas; Imatomi, Shinya; Torigoe, Haruna; Hagiwara, Hiroaki; Shova, Sergiu; Meunier, Jean-François; Bonhommeau, Sébastien; Tuchagues, Jean-Pierre; Matsumoto, Naohide
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8126 - 8135
• a: 11.268 ± 0.003 Å
• b: 14.023 ± 0.004 Å
• c: 16.443 ± 0.004 Å
• α: 90°
• β: 98.28 ± 0.01°
• γ: 90°
• Cell volume: 2571.1 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No