Information card for entry 7107971

Structure parameters

• Formula: C12 H11 Br N5 O3 Re
• Calculated formula: C12 H11 Br N5 O3 Re
• SMILES: [Re]1(Br)([n]2ccccc2C=[N]1CCCN=N#N)(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: 13.908 ± 0.0011 Å
• b: 9.1333 ± 0.0005 Å
• c: 13.1805 ± 0.0007 Å
• α: 90°
• β: 101.093 ± 0.006°
• γ: 90°
• Cell volume: 1642.98 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No