Information card for entry 4318269

Structure parameters

• Common name: [(L8py2)Fe(OAc)]BF4 (4)
• Formula: C20 H27 B F4 Fe N4 O2
• Calculated formula: C20 H27 B F4 Fe N4 O2
• SMILES: [Fe]1234(OC(=[O]1)C)[N]1(CCC[N]2(CCC1)Cc1[n]4cccc1)Cc1[n]3cccc1.[B](F)(F)(F)[F-]
• Title of publication: Synthetic Models of the Reduced Active Site of Superoxide Reductase
• Authors of publication: Jason A. Halfen; Heather L. Moore; Derek C. Fox
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3935 - 3943
• a: 16.325 ± 0.004 Å
• b: 8.093 ± 0.001 Å
• c: 17.075 ± 0.005 Å
• α: 90°
• β: 96.72 ± 0.03°
• γ: 90°
• Cell volume: 2240.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1186
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No