Information card for entry 7037254

Structure parameters

• Chemical name: Cp2Fe-Al(C6F5)3
• Formula: C28 H10 Al F15 Fe
• Calculated formula: C28 H10 Al F15 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[CH]1[CH]8=[CH]7[CH]6([Al](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(c(F)c2F)F)[CH]5=1
• Title of publication: Unsolvated Al(C6F5)3: structural features and electronic interaction with ferrocene.
• Authors of publication: Chen, Jiawei; Chen, Eugene Y.-X.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6105 - 6110
• a: 10.5849 ± 0.0005 Å
• b: 19.2778 ± 0.0009 Å
• c: 12.6011 ± 0.0006 Å
• α: 90°
• β: 97.4 ± 0.003°
• γ: 90°
• Cell volume: 2549.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0247
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No