Information card for entry 7150231

Structure parameters

• Formula: C44 H52 N4 O8 S4
• Calculated formula: C44 H52 N4 O8 S4
• SMILES: S(=O)(=O)(N1CCCN(S(=O)(=O)c2ccc(cc2)C)Cc2cc(CN(S(=O)(=O)c3ccc(cc3)C)CCCN(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: 11.8732 ± 0.0012 Å
• b: 13.1219 ± 0.001 Å
• c: 15.1537 ± 0.0011 Å
• α: 88.4512 ± 0.0067°
• β: 86.6823 ± 0.0059°
• γ: 68.4241 ± 0.0061°
• Cell volume: 2191.8 ± 0.3 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: 0.1759
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No