Information card for entry 4350579

Structure parameters

• Common name: [NEt4][Fe(bpb)Br2]
• Formula: C26 H32 Br2 Fe N5 O2
• Calculated formula: C26 H32 Br2 Fe N5 O2
• SMILES: [Fe]123(Br)(Br)N(c4c(N1C(=O)c1[n]3cccc1)cccc4)C(=O)c1[n]2cccc1.[N+](CC)(CC)(CC)CC
• 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: 8.797 ± 0.0002 Å
• b: 10.7269 ± 0.0002 Å
• c: 15.0291 ± 0.0003 Å
• α: 90°
• β: 106.636 ± 0.002°
• γ: 90°
• Cell volume: 1358.85 ± 0.05 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: 0.0139
• Residual factor for significantly intense reflections: 0.0136
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No