Information card for entry 4089303

Structure parameters

• Formula: C18 H16 Cl5 O2 Re
• Calculated formula: C18 H16 Cl5 O2 Re
• SMILES: [Re]1234(Cl)(C#[O])(C#[O])(c5cc(c(c(c5Cl)Cl)Cl)Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Intermolecular C−Cl Activation Reaction of (η5-C5R5)Re(CO)3(R = H, Me) with Pentachlorobenzene: X-ray Structure ofcis- andtrans-(η5-C5Me5)Re(CO)2(2,3,4,5-C6HCl4)Cl and Its Conversion to (η6-C5Me4CH2)Re(CO)2(2,3,4,5-C6HCl4)
• Authors of publication: Klahn, A. Hugo; Toro, Adriana; Oelckers, Beatriz; Buono-Core, Gonzalo E.; Manriquez, Victor; Wittke, Oscar
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 2580
• a: 7.44 ± 0.001 Å
• b: 8.572 ± 0.002 Å
• c: 17.645 ± 0.003 Å
• α: 97.63 ± 0.02°
• β: 95.37 ± 0.02°
• γ: 111.85 ± 0.01°
• Cell volume: 1022.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No