Information card for entry 7111818

Structure parameters

• Formula: C41 H34 F6 Fe N9 O6.5 S2
• Calculated formula: C41 H34 F6 Fe N9 O6.5 S2
• SMILES: c1cccc2c3[n](c4ccccc4n3C)[Fe]34([n]12)([n]1ccccc1c1[n]3c2ccccc2n1C)[n]1ccccc1c1[n]4c2ccccc2n1C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.O
• Title of publication: Stabilisation of mu-peroxido-bridged Fe(III) intermediates with non-symmetric bidentate N-donor ligands
• Authors of publication: Jozsef S. Pap; Apparao Draksharapu; Michel Giorgi; Wesley R. Browne; Jozsef Kaizer; Gabor Speier
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1326
• a: 19.5327 ± 0.0003 Å
• b: 10.9126 ± 0.0001 Å
• c: 39.6368 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8448.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1967
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No