Information card for entry 7013682

Structure parameters

• Formula: C21 H17 B F4 Fe O2 S
• Calculated formula: C21 H17 B F4 Fe O2 S
• SMILES: [Fe]1234([S]5c6c(cccc6c6cccc(c56)C)C)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.[B](F)(F)(F)[F-]
• Title of publication: CpRu(CO)2(BF4) and [CpFe(CO)2(THF)]+ on mesoporous silica as adsorbents for the removal of dibenzothiophenes from hydrocarbon solutions.
• Authors of publication: McKinley, Scott G.; Vecchi, Paul A.; Ellern, Arkady; Angelici, Robert J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 788 - 793
• a: 10.745 ± 0.004 Å
• b: 10.025 ± 0.003 Å
• c: 19.979 ± 0.007 Å
• α: 90°
• β: 95.117 ± 0.006°
• γ: 90°
• Cell volume: 2143.5 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No