Information card for entry 1554751

Structure parameters

• Formula: C62 H74 N22 Na O21 S2
• Calculated formula: C62 H74 N22 Na O21 S2
• SMILES: c12c(cccc2)c(OCCCS(=O)(=O)[O-])c2c(c1OCCN=N#N)CN1[C@@]3(C)N(C2)C(=O)N2[C@@]3(C)N(C1=O)CN1[C@H]3N(C2)C(=O)N2[C@H]3N(C1=O)CN1[C@@H]3[C@H]4N(C(=O)N3C2)CN2C(=O)N3Cc5c(c(c6c(c5OCCCS(=O)(=O)[O-])cccc6)OCCN=N#N)CN5C(=O)N([C@]2(C)[C@@]35C)CN4C1=O.[Na+].O.O.C(C)O
• 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: 12.4931 ± 0.0005 Å
• b: 18.1989 ± 0.0007 Å
• c: 20.9673 ± 0.0008 Å
• α: 89.537 ± 0.002°
• β: 87.89 ± 0.003°
• γ: 72.498 ± 0.002°
• Cell volume: 4543.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.282
• Weighted residual factors for all reflections included in the refinement: 0.3217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No