Information card for entry 4111870

Structure parameters

• Formula: C15 H31 F6 Fe N7 O2 P
• Calculated formula: C15 H31 F6 Fe N7 O2 P
• Title of publication: Octahedral Non-Heme Non-Oxo Fe(IV) Species Stabilized by a Redox-Innocent N-Methylated Cyclam-Acetate Ligand
• Authors of publication: John F. Berry; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 11550 - 11551
• a: 9.9387 ± 0.0003 Å
• b: 8.7443 ± 0.0002 Å
• c: 12.2164 ± 0.0003 Å
• α: 90°
• β: 96.192 ± 0.003°
• γ: 90°
• Cell volume: 1055.5 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No