Information card for entry 4319736

Structure parameters

• Common name: [Fe(III)(PaPy3)(CN)]Cl04.THF
• Formula: C25 H28 Cl Fe N6 O6
• Calculated formula: C25 H28 Cl Fe N6 O6
• SMILES: [Fe]1234([n]5ccccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1)C#N.Cl(=O)(=O)(=O)[O-].O1CCCC1
• Title of publication: Syntheses, Structures, and Reactivity of Low Spin Iron(III) Complexes Containing a Single Carboxamido Nitrogen in a [FeN5L] Chromophore
• Authors of publication: John M. Rowland; Marilyn Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2810 - 2817
• a: 8.4996 ± 0.0006 Å
• b: 20.4898 ± 0.0014 Å
• c: 14.7179 ± 0.001 Å
• α: 90°
• β: 101.234 ± 0.001°
• γ: 90°
• Cell volume: 2514.1 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No