Information card for entry 4107280

Structure parameters

• Formula: C41 H74 F3 N9 O14
• Calculated formula: C27 H44 N9 O9
• SMILES: C(=O)(c1cc(n[nH]1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(n[nH]1)NC(=O)COCCOCCOC)OC
• Title of publication: Hierarchical Self-Assembly of Aminopyrazole Peptides into Nanorosettes in Water
• Authors of publication: Petra Rzepecki; Katrin Hochdörffer; Torsten Schaller; Jan Zienau; Klaus Harms; Christian Ochsenfeld; Xiulan Xie; Thomas Schrader
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 586 - 591
• a: 30.9179 ± 0.001 Å
• b: 30.9179 ± 0.001 Å
• c: 35.2839 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29209.7 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No