Information card for entry 7108081

Structure parameters

• Formula: C13 H15 Br N O5 Re
• Calculated formula: C13 H15 Br N O5 Re
• SMILES: [Re]1(Br)([n]2ccccc2C[OH]1)(C#[O])(C#[O])C#[O].C1OCCC1
• Title of publication: Intramolecular carboboration of carbonyl ligands to form boroxycarbenes
• Authors of publication: Celedonio M. Alvarez; Romen Carrillo; Raul Garcia-Rodriguez; Daniel Miguel
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7705
• a: 9.083 ± 0.003 Å
• b: 9.093 ± 0.003 Å
• c: 11.271 ± 0.004 Å
• α: 75.642 ± 0.005°
• β: 66.993 ± 0.005°
• γ: 74.222 ± 0.005°
• Cell volume: 813.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No