Information card for entry 7150237

Structure parameters

• Formula: C16 H38 Br5 N5 O2
• Calculated formula: C16 H34 Br5 N5 O2
• SMILES: [Br-].[Br-].[Br-].[Br-].[NH2+]1Cc2cccc(C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC1)c2.[Br-].O.O
• 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: 8.4897 ± 0.0009 Å
• b: 11.1914 ± 0.0011 Å
• c: 14.9026 ± 0.001 Å
• α: 82.7077 ± 0.0064°
• β: 81.8566 ± 0.0054°
• γ: 69.501 ± 0.0058°
• Cell volume: 1308.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No