Information card for entry 4319735

Structure parameters

• Common name: [Fe(III)(PaPy3)Cl)]ClO4.2CH3CN
• Formula: C24 H26 Cl2 Fe N7 O5
• Calculated formula: C24 H26 Cl2 Fe N7 O5
• SMILES: [Fe]1234(Cl)[n]5ccccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• 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: 8.4292 ± 0.0003 Å
• b: 14.199 ± 0.0005 Å
• c: 11.377 ± 0.0004 Å
• α: 90°
• β: 98.851 ± 0.001°
• γ: 90°
• Cell volume: 1345.46 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No