Information card for entry 4123642

Structure parameters

• Formula: C77.57 H112.32 Cl4.82 N6 O9
• Calculated formula: C77.6046 H112.412 Cl4.7988 N6 O9
• Title of publication: Heterogeneous h-bonding in a foldamer helix.
• Authors of publication: Fisher, Brian F.; Guo, Li; Dolinar, Brian S.; Guzei, Ilia A.; Gellman, Samuel H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 20
• Pages of publication: 6484 - 6487
• a: 11.9161 ± 0.0008 Å
• b: 27.097 ± 0.004 Å
• c: 25.5162 ± 0.0016 Å
• α: 90°
• β: 97.111 ± 0.004°
• γ: 90°
• Cell volume: 8175.6 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No