Information card for entry 4314149

Structure parameters

• Formula: C18 H24 Fe N14 O6
• Calculated formula: C18 H24 Fe N14 O6
• SMILES: c1c[nH]c[n]1[Fe]([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1cc[nH]c1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Spectroscopic and Structural Characterization of the [Fe(imidazole)6]2+ Cation
• Authors of publication: Graham Carver; Philip L. W. Tregenna-Piggott; Anne-Laure Barra; Antonia Neels; John A. Stride
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5771 - 5777
• a: 12.438 ± 0.0014 Å
• b: 12.438 ± 0.0014 Å
• c: 14.5511 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1949.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0702
• 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