Information card for entry 7052412

Structure parameters

• Formula: C19 H21 Cl2 O2 Re
• Calculated formula: C19 H21 Cl2 O2 Re
• SMILES: Cc1c(Cl)cc([Re]2345(C#[O])(Cl)([c]6([c]2([c]5([c]4([c]36C)C)C)C)C)C#[O])cc1
• Title of publication: Selectivity in C?Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: combined experimental and DFT studies
• Authors of publication: Alvaro Aballay; Eric Clot; Odile Eisenstein; Maria Teresa Garland; Fernando Godoy; A. Hugo Klahn; Juan Carlos Muñoz; Beatriz Oelckers
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 226
• a: 14.0448 ± 0.0012 Å
• b: 8.5444 ± 0.0007 Å
• c: 15.8837 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1906.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No