Information card for entry 7052746

Structure parameters

• Formula: C32 H38 B F Fe
• Calculated formula: C32 H38 B F Fe
• SMILES: [Fe]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[c]1([cH]5[c]6([c]7([B](F)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[c]8([cH]91)C)C)C
• Title of publication: A sandwich complex of trimesitylborane Mes3B: synthesis, characterization and anion binding properties of Mes2B[(η6-Mes)FeCp]+
• Authors of publication: Cao, Duxia; Zhao, Haiyan; Gabbaï, François P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2299
• a: 17.1967 ± 0.001 Å
• b: 17.6328 ± 0.001 Å
• c: 8.535 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2588 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No