Information card for entry 4089304

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: 8.581 ± 0.002 Å
• b: 13.252 ± 0.003 Å
• c: 18.272 ± 0.004 Å
• α: 90°
• β: 94.65 ± 0.02°
• γ: 90°
• Cell volume: 2071 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No