Information card for entry 7034155

Structure parameters

• Formula: C20 H28 F6 Fe N5 O2 Sb
• Calculated formula: C20 H28 F6 Fe N5 O2 Sb
• SMILES: C1(=O)C2(CC2)[NH2][Fe]234([N](CC[N]2(C)Cc2cccc[n]32)(C)Cc2cccc[n]42)O1.F[Sb](F)(F)(F)(F)[F-]
• 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: 10.6202 ± 0.0003 Å
• b: 20.6412 ± 0.0006 Å
• c: 11.6374 ± 0.0003 Å
• α: 90°
• β: 100.196 ± 0.001°
• γ: 90°
• Cell volume: 2510.79 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No