Information card for entry 4343379

Structure parameters

• Formula: C51 H51 Cl2 Fe2 N8 O13
• Calculated formula: C51 H51 Cl2 Fe2 N8 O13
• SMILES: [Fe]12345[O]6[Fe]789([N](Cc%10c6c(cc(c%10)C)C[N]1(Cc1[n]2c2c(n1C)cccc2)Cc1[n]3c2c(n1C)cccc2)(Cc1[n]7cccc1)Cc1[n]8cccc1)[O]=C(O4)CCc1cccc(CCC(=[O]5)O9)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Deprotonation in Mixed-Valent Diiron(II,III) Complexes with Aniline or Benzimidazole Ligands.
• Authors of publication: Gouré, Eric; Carboni, Michaël; Troussier, Angélique; Dubourdeaux, Patrick; Clémancey, Martin; Gon, Nathalie; Balasubramanian, Ramachandran; Lebrun, Colette; Pécaut, Jacques; Blondin, Geneviève; Latour, Jean-Marc
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6257 - 6266
• a: 10.0771 ± 0.0011 Å
• b: 13.4513 ± 0.0016 Å
• c: 20.341 ± 0.002 Å
• α: 86.427 ± 0.009°
• β: 84.643 ± 0.009°
• γ: 70.346 ± 0.01°
• Cell volume: 2583.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1717
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No