Information card for entry 7150228

Structure parameters

• Formula: C14 H30 F5 N3 O
• Calculated formula: C14 H29 F5 N3 O
• SMILES: [F-].O.[NH2+]1Cc2cc(ccc2)C[NH2+]CCC[NH2+]CCC1.[F-][H]F.F[H][F-]
• 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: 5.4382 ± 0.0003 Å
• b: 16.5549 ± 0.0009 Å
• c: 19.6525 ± 0.0013 Å
• α: 90°
• β: 91.581 ± 0.002°
• γ: 90°
• Cell volume: 1768.62 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2775
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No