Information card for entry 4080445

Structure parameters

• Formula: C27 H39 B F4 Fe2
• Calculated formula: C27 H39 B F4 Fe2
• SMILES: [Fe]12345678([CH]9%10[C]%111([Fe]1%12%13%14%15%169([C]2%11([C]31([C]4%10%12C)C)C)[cH]1[c]%13([c]%14([c]%15([c]%161C)C)C)C)C)[cH]1[c]5([c]6([c]7([c]81C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Structures of Triple-Decker Complexes with a Bridging Tetramethylcyclopentadienyl Ligand
• Authors of publication: Ghag, Sonam K.; Tarlton, Michael L.; Henle, Ernst A.; Ochoa, Elizabeth M.; Watson, Alex W.; Zakharov, Lev N.; Watson, Eric J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1851
• a: 18.633 ± 0.002 Å
• b: 9.1527 ± 0.0011 Å
• c: 16.88 ± 0.002 Å
• α: 90°
• β: 115.545 ± 0.002°
• γ: 90°
• Cell volume: 2597.3 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No