Information card for entry 4318271

Structure parameters

• Common name: [(L8py2)Fe(S-C6H4-m-CH3)]BF4 (6)
• Formula: C25 H31 B F4 Fe N4 S
• Calculated formula: C25 H31 B F4 Fe N4 S
• SMILES: [Fe]123(Sc4cc(ccc4)C)[N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1.[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: 10.791 ± 0.001 Å
• b: 10.971 ± 0.002 Å
• c: 13.262 ± 0.002 Å
• α: 91.74 ± 0.01°
• β: 110.55 ± 0.01°
• γ: 115.04 ± 0.01°
• Cell volume: 1302 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No