Information card for entry 1546946

Structure parameters

• Formula: C45 H68 N10 O5 S
• Calculated formula: C45 H68 N10 O5 S
• SMILES: S(CCNC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)NC)CC(C)C)C)C)CC(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: α-Helicomimetic foldamers as electron transfer mediators
• Authors of publication: Pulka-Ziach, Karolina; Sęk, Sławomir
• Journal of publication: Nanoscale
• Year of publication: 2017
• a: 13.8373 ± 0.0006 Å
• b: 35.4652 ± 0.0015 Å
• c: 9.5082 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4666.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No