Information card for entry 7154207

Structure parameters

• Formula: C66 H100 N12 O20 S6
• Calculated formula: C66 H100 N12 O20 S6
• SMILES: S1[C@@H](CCCCC(=O)O)[C@H]2N3C(=O)N([C@H]2C1)CN1C(=O)N([C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)O)CN1C(=O)N([C@@H]2[C@H]1[C@@H](SC2)CCCCC(=O)O)CN1C(=O)N([C@H]2[C@@H]1CS[C@H]2CCCCC(=O)O)CN1C(=O)N(CN2C(=O)N(C3)[C@H]3[C@@H]2CS[C@H]3CCCCC(=O)O)[C@@H]2[C@H]1[C@@H](SC2)CCCCC(=O)O.O.O
• Title of publication: Anion binding by biotin[6]uril in water.
• Authors of publication: Lisbjerg, Micke; Nielsen, Bjarne E.; Milhøj, Birgitte O; Sauer, Stephan P. A.; Pittelkow, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 369 - 373
• a: 12.2582 ± 0.0011 Å
• b: 16.6588 ± 0.0013 Å
• c: 20.6422 ± 0.0017 Å
• α: 90°
• β: 101.775 ± 0.003°
• γ: 90°
• Cell volume: 4126.6 ± 0.6 ų
• Cell temperature: 122 K
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No