Information card for entry 2022294

Structure parameters

• Common name: 5-Bromourotropinium bromide
• Chemical name: 1-(5-Bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane bromide
• Formula: C11 H22 Br2 N4
• Calculated formula: C11 H22 Br2 N4
• SMILES: [Br-].BrCCCCC[N+]12CN3CN(C2)CN(C1)C3
• Title of publication: Crystal structure and halogen‒hydrogen bonding of a Delépine reaction intermediate
• Authors of publication: Mulrooney, David Z. T.; Müller-Bunz, Helge; Keene, Tony D.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 1 - 4
• a: 8.7897 ± 0.0002 Å
• b: 14.8937 ± 0.0003 Å
• c: 11.1294 ± 0.0002 Å
• α: 90°
• β: 101.742 ± 0.002°
• γ: 90°
• Cell volume: 1426.47 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes