Information card for entry 7030446

Structure parameters

• Formula: C29 H29 F6 Fe N6 O7 S2
• Calculated formula: C29 H29 F6 Fe N6 O7 S2
• SMILES: C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)CC[N]3(Cc1cccc[n]41)Cc1ccccc1)N=O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Reinvestigation of the formation of a mononuclear Fe(III) hydroperoxido complex using high pressure kinetics.
• Authors of publication: Nebe, Thomas; Beitat, Alexander; Würtele, Christian; Dücker-Benfer, Carlos; van Eldik, Rudi; McKenzie, Christine J.; Schindler, Siegfried
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7768 - 7773
• a: 19.105 ± 0.004 Å
• b: 17.251 ± 0.004 Å
• c: 19.897 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6558 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No