Information card for entry 4107929

Structure parameters

• Formula: C25.5 H48 N5 O6
• Calculated formula: C25.5 H48 N5 O6
• SMILES: O=C(NC)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@H](C(=O)NC)C(C)C)(C)C)CC(C)C.O.CO
• Title of publication: Diacid Linkers That Promote Parallel β-Sheet Secondary Structure in Water
• Authors of publication: Felix Freire; John D. Fisk; Aaron J. Peoples; Monika Ivancic; Ilia A. Guzei; Samuel H. Gellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7839 - 7841
• a: 22.321 ± 0.002 Å
• b: 10.7863 ± 0.0011 Å
• c: 12.3575 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2975.2 ± 0.5 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No