Information card for entry 7151578

Structure parameters

• Formula: C13 H31 Br2 N3
• Calculated formula: C13 H31 Br2 N3
• SMILES: [Br-].[Br-].N1(CC[NH+]([C@H](C[NH+](C[C@@H]1C(C)C)C)C)C)C
• Title of publication: Bifurcated, modular syntheses of chiral annulet triazacyclononanes
• Authors of publication: Argouarch, Gilles; Stones, Graham; Gibson, Colin L.; Kennedy, Alan R.; Sherrington, David C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 24
• Pages of publication: 4408
• a: 7.511 ± 0.0002 Å
• b: 12.0412 ± 0.0005 Å
• c: 19.598 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1772.47 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No