Information card for entry 7707246

Structure parameters

• Formula: C38 H14 B F20 Fe O2
• Calculated formula: C38 H14 B F20 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthetic, spectroscopic, structural, and electrochemical investigations of ferricenium derivatives with weakly coordinating anions: ion pairing, substituent, and solvent effects.
• Authors of publication: Khan, Firoz Shah Tuglak; Waldbusser, Amy L.; Carrasco, Maria C.; Pourhadi, Hadi; Hematian, Shabnam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 21
• Pages of publication: 7433 - 7455
• a: 15.42 ± 0.0008 Å
• b: 16.684 ± 0.0005 Å
• c: 15.1965 ± 0.0008 Å
• α: 90°
• β: 119.448 ± 0.007°
• γ: 90°
• Cell volume: 3404.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0786
• 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: No