Information card for entry 7107974

Structure parameters

• Formula: C22 H21 B Cl2 F4 N5 O3 Re
• Calculated formula: C22 H21 B Cl2 F4 N5 O3 Re
• SMILES: [Re]12([n]3ccccc3C=[N]1CCCn1n[n+](c(c21)c1ccccc1)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Beyond click chemistry^ spontaneous C-triazolyl transfer from copper to rhenium and transformation into mesoionic C-triazolylidene carbene
• Authors of publication: Celedonio M. Alvarez; Luis A. Garcia-Escudero; Raul Garcia-Rodriguez; Daniel Miguel
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7209
• a: 33.042 ± 0.0007 Å
• b: 13.001 ± 0.0002 Å
• c: 27.731 ± 0.0007 Å
• α: 90°
• β: 113.57 ± 0.003°
• γ: 90°
• Cell volume: 10918.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No