Information card for entry 7028197

Structure parameters

• Formula: C18 H14 Br2 F5 O2 Re
• Calculated formula: C18 H14 Br2 F5 O2 Re
• SMILES: [Re]1234(Br)([c]5([c]4([c]3([c]2([c]15C)C)C)C)CBr)(c1c(F)c(F)c(F)c(F)c1F)(C#[O])C#[O]
• Title of publication: Synthesis and reactions of the rhenium fulvene complexes [Re(η6-C5Me4CH2)(CO)2(C6F4R)] (R = F or CF3): products derived from initial C‒F activation
• Authors of publication: Klahn, A. Hugo; Oelckers, Beatriz; Godoy, Fernando; Garland, Maria T.; Vega, Andres; Perutz, Robin N.; Higgitt, Catherine L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 18
• Pages of publication: 3079
• a: 8.3721 ± 0.0011 Å
• b: 9.2456 ± 0.0013 Å
• c: 14.57 ± 0.002 Å
• α: 79.561 ± 0.012°
• β: 75.292 ± 0.011°
• γ: 63.331 ± 0.01°
• Cell volume: 971.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No