Information card for entry 7107973

Structure parameters

• Formula: C20 H16 N5 O3 Re
• Calculated formula: C20 H16 N5 O3 Re
• SMILES: [Re]12([n]3ccccc3C=[N]1CCCn1nnc(c21)c1ccccc1)(C#[O])(C#[O])C#[O]
• 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: 7.2895 ± 0.0005 Å
• b: 9.7173 ± 0.0007 Å
• c: 15.3974 ± 0.001 Å
• α: 73.505 ± 0.006°
• β: 86.389 ± 0.005°
• γ: 70.454 ± 0.006°
• Cell volume: 984.89 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No