Information card for entry 7052745

Structure parameters

• Formula: C32 H38 B F6 Fe P
• Calculated formula: C32 H38 B F6 Fe P
• SMILES: [Fe]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[c]1([cH]9[c]8([c]7(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[c]6([cH]51)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 20.827 ± 0.002 Å
• b: 8.7404 ± 0.001 Å
• c: 16.227 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2953.9 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No