Information card for entry 4119515

Structure parameters

• Formula: C114.88 H140 F5.6 N24 O15
• Calculated formula: C114.88 H140 F5.6 N24 O15
• Title of publication: Helix-Forming Propensity of Aliphatic Urea Oligomers Incorporating Noncanonical Residue Substitution Patterns
• Authors of publication: Nagendar Pendem; Céline Douat; Paul Claudon; Michel Laguerre; Sabine Castano; Bernard Desbat; Dominique Cavagnat; Eric Ennifar; Brice Kauffmann; Gilles Guichard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4884 - 4892
• a: 13.389 ± 0.002 Å
• b: 25.301 ± 0.006 Å
• c: 17.527 ± 0.003 Å
• α: 90°
• β: 96.476 ± 0.015°
• γ: 90°
• Cell volume: 5899.5 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No