Information card for entry 4024411

Structure parameters

• Formula: C16 H20 Br N
• Calculated formula: C16 H20 Br N
• SMILES: [Br-].[N+](Cc1ccccc1)(Cc1ccccc1)(C)C
• Title of publication: Complications from Dual Roles of Sodium Hydride as a Base and as a Reducing Agent
• Authors of publication: Dusan Hesek; Mijoon Lee; Bruce C. Noll; Jed F. Fisher; Shahriar Mobashery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2567 - 2570
• a: 12.9824 ± 0.0003 Å
• b: 10.2376 ± 0.0002 Å
• c: 10.7952 ± 0.0002 Å
• α: 90°
• β: 91.485 ± 0.001°
• γ: 90°
• Cell volume: 1434.29 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0215
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No