Information card for entry 7150226

Structure parameters

• Formula: C14 H26 Br3 N3
• Calculated formula: C14 H26 Br3 N3
• SMILES: [Br-].[Br-].[Br-].[NH2+]1CCC[NH2+]Cc2cc(ccc2)C[NH2+]CCC1
• Title of publication: Polyaza metacyclophanes as ditopic anion receptors.
• Authors of publication: Ilioudis, Christos A.; Steed, Jonathan W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 2935 - 2945
• a: 11.0558 ± 0.0005 Å
• b: 11.6209 ± 0.0005 Å
• c: 15.1984 ± 0.0007 Å
• α: 90°
• β: 107.842 ± 0.0026°
• γ: 90°
• Cell volume: 1858.75 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0811
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No