Information card for entry 7154834

Structure parameters

• Chemical name: CB SG-2-161B
• Formula: C75 H132 Cl N20 Na4 O48 S5
• Calculated formula: C75 H90 N20 O27.96 S5
• SMILES: c12ccccc1c(c1c(c2OCCCS(=O)(=O)[O-])CN2C3(C)C4(C)N(C2=O)CN2C5C6N(C2=O)CN2C7C8N(C2=O)CN2C9(C)C%10(C)N(C2=O)Cc2c(CN%10C(=O)N9CN8C(=O)N7CN6C(=O)N5CN4C(=O)N3C1)c(c1c(c2OCCCS(=O)(=O)[O-])cccc1)OCCCS(=O)(=O)[O-])OCCCS(=O)(=O)[O-].C[NH+](C)Cc1ccc(CSCC/[NH+]=C(\CN(=O)=O)NC)o1.O
• Title of publication: In Vitro selectivity of an acyclic cucurbit[n]uril molecular container towards neuromuscular blocking agents relative to commonly used drugs.
• Authors of publication: Ganapati, Shweta; Zavalij, Peter Y.; Eikermann, Matthias; Isaacs, Lyle
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1277 - 1287
• a: 36.552 ± 0.003 Å
• b: 21.7842 ± 0.0015 Å
• c: 28.274 ± 0.002 Å
• α: 90°
• β: 109.553 ± 0.001°
• γ: 90°
• Cell volume: 21215 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No