Information card for entry 7150240

Structure parameters

• Common name: l5-tS5
• Formula: C51 H59 N5 O10 S5
• Calculated formula: C51 H59 N5 O10 S5
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(cc2)C)Cc2cc(CN(S(=O)(=O)c3ccc(cc3)C)CCN(S(=O)(=O)c3ccc(cc3)C)CCN(S(=O)(=O)c3ccc(cc3)C)CC1)ccc2)c1ccc(cc1)C
• 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: 13.925 ± 0.002 Å
• b: 16.012 ± 0.002 Å
• c: 22.88 ± 0.002 Å
• α: 90°
• β: 98.651 ± 0.008°
• γ: 90°
• Cell volume: 5043.4 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2499
• Residual factor for significantly intense reflections: 0.187
• Weighted residual factors for significantly intense reflections: 0.294
• Weighted residual factors for all reflections included in the refinement: 0.3184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.319
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No