Information card for entry 4322015

Structure parameters

• Chemical name: Bis(tricyclo(5.2.1.0^2.6^)deca-2,4-dienyl)iron(III) hexafluorophosphat
• Formula: C20 H22 F6 Fe P
• Calculated formula: C20 H22 F6 Fe P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[C@H]12[c]34[c]5([cH]6[cH]7[cH]3[Fe]389%104567[c]45[c]%10([cH]9[cH]8[cH]35)[C@@H]3CC[C@H]4C3)[C@H](CC1)C2
• Title of publication: Fusing Rigid Spin Probes to Paramagnetic Sandwiches. Synthesis, Crystal Structures, and NMR Spectroscopy of Bis(isodicyclopentadienyl)metal Compounds
• Authors of publication: Irene Gattinger; Martin A. Herker; Wolfgang Hiller; Frank H. Köhler
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2359 - 2368
• a: 9.708 ± 0.001 Å
• b: 9.708 ± 0.001 Å
• c: 16.566 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1352.1 ± 0.3 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.1239
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No