Information card for entry 7110988

Structure parameters

• Formula: C18 H28 Br N3 O
• Calculated formula: C18 H28 Br N3 O
• SMILES: [Br-].O(c1ccc(CN2CCC[N+]3=CN(CCC3)CCC2)cc1)C
• Title of publication: The synthesis and properties of surfactant aza macrocycles
• Authors of publication: Pidwell, Andrew D.; Collinson, Simon R.; Bruce, Duncan W.; Coles, Simon J.; Hursthouse, Michael B.; Schröder, Martin
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 955
• a: 13.352 ± 0.003 Å
• b: 14.822 ± 0.003 Å
• c: 18.105 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3583 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No