Information card for entry 7150225

Structure parameters

• Formula: C35 H41 N3 O6 S3
• Calculated formula: C35 H41 N3 O6 S3
• SMILES: S(=O)(=O)(N1Cc2cc(ccc2)CN(S(=O)(=O)c2ccc(cc2)C)CCCN(S(=O)(=O)c2ccc(cc2)C)CCC1)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: 16.6393 ± 0.0008 Å
• b: 12.0999 ± 0.0007 Å
• c: 18.0854 ± 0.0011 Å
• α: 90°
• β: 115.568 ± 0.0028°
• γ: 90°
• Cell volume: 3284.6 ± 0.3 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: 0.1006
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No