Information card for entry 2208896

Structure parameters

• Common name: [PPh~4~][Fe(CH~3~CN)Br~3~]
• Chemical name: Tetraphenylphosphonium acetonitriletribromoferrate(II)
• Formula: C26 H23 Br3 Fe N P
• Calculated formula: C26 H23 Br3 Fe N P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe](Br)([N]#CC)(Br)Br
• Title of publication: Tetraphenylphosphonium acetonitriletribromoferrate(II)
• Authors of publication: Garagorri-Benito, David; Kirchner, Karl; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m1136 - m1138
• a: 22.3226 ± 0.0017 Å
• b: 16.5842 ± 0.0013 Å
• c: 7.2972 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2701.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes