Information card for entry 4318270

Structure parameters

• Common name: [(L8py2)Fe(S-C6H4-p-CH3)]BF4 (5)
• Formula: C25 H31 B F4 Fe N4 S
• Calculated formula: C25 H31 B F4 Fe N4 S
• SMILES: [Fe]123(Sc4ccc(cc4)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: 10.936 ± 0.002 Å
• b: 11.091 ± 0.002 Å
• c: 13.142 ± 0.006 Å
• α: 89.93 ± 0.03°
• β: 111.04 ± 0.03°
• γ: 114 ± 0.03°
• Cell volume: 1339.4 ± 0.9 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: 0.1453
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No