Information card for entry 7034156

Structure parameters

• Formula: C20 H28 F12 Fe N6 Sb2
• Calculated formula: C20 H28 F12 Fe N6 Sb2
• SMILES: [Sb](F)(F)(F)([F-])(F)F.[Sb](F)(F)([F-])(F)(F)F.[Fe]123([n]4c(cccc4)C[N]2(CC[N]1(C)Cc1[n]3cccc1)C)([N]#CC)[N]#CC
• Title of publication: Synthesis and characterization of [Fe(BPMEN)ACC]SbF6: a structural and functional mimic of ACC-oxidase.
• Authors of publication: Roux, Y.; Ghattas, W.; Avenier, F.; Guillot, R.; Simaan, A. J.; Mahy, J.-P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 13
• Pages of publication: 5966 - 5968
• a: 17.2217 ± 0.0006 Å
• b: 20.1069 ± 0.0007 Å
• c: 16.9451 ± 0.0006 Å
• α: 90°
• β: 91.478 ± 0.001°
• γ: 90°
• Cell volume: 5865.7 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No