Information card for entry 1554752

Structure parameters

• Formula: C64 H72 Cl2 N18 Na2 O19 S2
• Calculated formula: C64 H72 Cl2 N18 Na2 O19 S2
• SMILES: c1ccc2c(c(c3CN4C(=O)N5CN6C7N(C(=O)N8C7N(CN7C(=O)N9CN%10C(=O)N%11Cc%12c(CN%13C(=O)N(CN%14C9C7N(C8)C%14=O)C%10(C%11%13C)C)c(c7ccccc7c%12OCCCl)OCCCS(=O)(=O)[O-])C6=O)CN6C(=O)N(Cc3c2OCCCl)C4(C56C)C)OCCCS(=O)(=O)[O-])c1.O.[Na+].N#CC.[Na+].N#CC
• Title of publication: Functionalisable acyclic cucurbiturils
• Authors of publication: Bauer, Daniel; Andrae, Beatrice; Gaß, Patrick; Trenz, Danjano; Becker, Sabine; Kubik, Stefan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1555
• a: 19.1042 ± 0.0009 Å
• b: 43.808 ± 0.002 Å
• c: 23.0275 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19272.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.1112
• Weighted residual factors for significantly intense reflections: 0.3068
• Weighted residual factors for all reflections included in the refinement: 0.3181
• Goodness-of-fit parameter for all reflections included in the refinement: 2.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No