Information card for entry 4319734

Structure parameters

• Common name: [Fe(PaPy3)(CH3CN)](ClO4)2.CH3CN.0.25H2O
• Formula: C24 H26.5 Cl2 Fe N7 O9.25
• Calculated formula: C24 H26 Cl2 Fe N7 O9.25
• 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: 11.3932 ± 0.0008 Å
• b: 22.291 ± 0.0015 Å
• c: 12.4489 ± 0.0008 Å
• α: 90°
• β: 113.483 ± 0.001°
• γ: 90°
• Cell volume: 2899.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No