Information card for entry 7052411

Structure parameters

• Formula: C19 H21 Cl2 O3 Re
• Calculated formula: C19 H21 Cl2 O3 Re
• SMILES: Clc1cc([Re]2345(Cl)([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(C#[O])C#[O])c(OC)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: 28.259 ± 0.003 Å
• b: 8.4639 ± 0.0007 Å
• c: 16.7535 ± 0.0015 Å
• α: 90°
• β: 100.473 ± 0.001°
• γ: 90°
• Cell volume: 3940.4 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No