Information card for entry 7010790

Structure parameters

• Common name: [Fe(bztpen)Br]PF6
• Chemical name: [Fe(bztpen)Br]PF6
• Formula: C27 H29 Br Cl Fe N5 O4
• Calculated formula: C27 H29 Br Cl Fe N5 O4
• Title of publication: Mononuclear non-heme iron(III) peroxide complexes: syntheses, characterisation, mass spectrometric and kinetic studies
• Authors of publication: Alan Hazell; Christine J. McKenzie; Lars Preuss Nielsen; Siegfried Schindler; Markus Weitzer
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 310 - 317
• a: 16.6209 ± 0.0007 Å
• b: 17.8973 ± 0.0008 Å
• c: 18.1065 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5386.1 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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 significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No