Information card for entry 1515377

Structure parameters

• Chemical name: Biotin[6]uril
• Formula: C70 H108 N12 O20 S6
• Calculated formula: C70 H107.621 N12 O20 S6
• SMILES: OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1N1CN3[C@@H]4[C@H](CCCCC(=O)O)SC[C@@H]4N(C3=O)CN3[C@H]4CS[C@H]([C@H]4N(C3=O)CN3[C@@H]4[C@H](CCCCC(=O)O)SC[C@@H]4N(CN4C(=O)N(CN5C(=O)N(CN2C1=O)[C@H]1CS[C@H]([C@@H]51)CCCCC(=O)O)[C@@H]1[C@H](CCCCC(=O)O)SC[C@H]41)C3=O)CCCCC(=O)O.CCO.CCO
• Title of publication: Discovery of a cyclic 6 + 6 hexamer of d-biotin and formaldehyde
• Authors of publication: Lisbjerg, Micke; Jessen, Bo M.; Rasmussen, Brian; Nielsen, Bjarne E.; Madsen, Anders Ø.; Pittelkow, Michael
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2647
• a: 12.181 ± 0.0011 Å
• b: 16.841 ± 0.004 Å
• c: 20.805 ± 0.0014 Å
• α: 90°
• β: 102.322 ± 0.014°
• γ: 90°
• Cell volume: 4169.6 ± 1.1 ų
• Cell temperature: 122 K
• Ambient diffraction temperature: 122.15 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: 0.114
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No