Information card for entry 1551305

Structure parameters

• Common name: HCO-(Adm)3-NHtBu bis-DMSO solvate
• Formula: C42 H68 N4 O6 S2
• Calculated formula: C42 H68 N4 O6 S2
• Title of publication: Isolated α-turn and incipient γ-helix
• Authors of publication: M.Mir, Fatemeh; Crisma, Marco; Toniolo, Claudio; Lubell, William D.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.8603 ± 0.0003 Å
• b: 43.035 ± 0.0014 Å
• c: 38.9591 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16531.8 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No