Information card for entry 4123640

Structure parameters

• Formula: C52.22 H88.54 Cl0.89 N5 O8
• Calculated formula: C52.2156 H88.539 Cl0.8922 N5 O8
• 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: 12.0179 ± 0.0019 Å
• b: 17.559 ± 0.004 Å
• c: 26.124 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5512.7 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No