Information card for entry 4350578

Structure parameters

• Common name: [(bpb)Fe(NO2)(py)].0.5py
• Formula: C25.5 H19.5 Fe N6.5 O4
• Calculated formula: C25.5 H19.5 Fe N6.5 O4
• Title of publication: Stoichiometric and catalytic secondary O-atom transfer by Fe(III)-NO2 complexes derived from a planar tetradentate non-heme ligand: reminiscence of heme chemistry.
• Authors of publication: Afshar, Raman K.; Eroy-Reveles, Aura A; Olmstead, Marilyn M.; Mascharak, Pradip K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10347 - 10354
• a: 15.7696 ± 0.001 Å
• b: 10.0146 ± 0.0007 Å
• c: 15.6912 ± 0.001 Å
• α: 90°
• β: 112.451 ± 0.002°
• γ: 90°
• Cell volume: 2290.2 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.1215
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No