Information card for entry 4350342

Structure parameters

• Formula: C18 H30 Cl2 Fe N8 O8
• Calculated formula: C18 H30 Cl2 Fe N8 O8
• SMILES: Cc1[n]2c(c[nH]1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6c[nH]c(C)[n]6[Fe]21345.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 10.746 ± 0.005 Å
• b: 14.145 ± 0.009 Å
• c: 16.575 ± 0.009 Å
• α: 90°
• β: 101.61 ± 0.02°
• γ: 90°
• Cell volume: 2468 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No