Information card for entry 1515378

Structure parameters

• Formula: C70 H114 I N12 Na O23 S6
• Calculated formula: C70 H114 I N12 Na O23 S6
• SMILES: OC(=O)CCCC[C@H]1[C@@H]2[C@@H](N3C(=O)N2CN2C(=O)N([C@H]4CS[C@H]([C@@H]24)CCCCC(=O)O)CN2C(=O)N(CN4[C@@H]5[C@@H](SC[C@@H]5N(C4=O)CN4C(=O)N([C@H]5[C@@H]4CS[C@H]5CCCCC(=O)O)CN4[C@@H]5[C@H](CCCCC(=O)O)SC[C@@H]5N(C3)C4=O)CCCCC(=O)O)[C@@H]3[C@H](CCCCC(=O)O)SC[C@H]23)CS1.[I-].[Na+].O.CCO.CCO.O.O
• 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: 12.468 ± 0.012 Å
• b: 16.713 ± 0.016 Å
• c: 21.06 ± 0.02 Å
• α: 90°
• β: 103.28 ± 0.05°
• γ: 90°
• Cell volume: 4271 ± 7 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No