Information card for entry 4032274

Structure parameters

• Formula: C6 H16 Br N O3
• Calculated formula: C6 H16 Br N O3
• SMILES: C(CO)[NH+](CCO)CCO.[Br-]
• Title of publication: Photoredox-Assisted Reductive Cross-Coupling: Mechanistic Insight into Catalytic Aryl-Alkyl Cross-Couplings.
• Authors of publication: Paul, Avishek; Smith, Mark D.; Vannucci, Aaron K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 1996 - 2003
• a: 8.3516 ± 0.0003 Å
• b: 8.3516 ± 0.0003 Å
• c: 23.0965 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1395.13 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No