Information card for entry 1531039

Structure parameters

• Chemical name: NR443-B
• Formula: C70.45 H104.45 Cl13.38 N8 O12.05
• Calculated formula: C70.4595 H104.46 Cl13.3785 N8 O12.053
• Title of publication: Self-assembling α,γ-cyclic peptides that generate cavities with tunable properties
• Authors of publication: Rodríguez-Vázquez, Nuria; García-Fandiño, Rebeca; Amorín, Manuel; Granja, Juan R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 183
• a: 14.3767 ± 0.0009 Å
• b: 24.3477 ± 0.0016 Å
• c: 24.5528 ± 0.0014 Å
• α: 90.131 ± 0.002°
• β: 93.427 ± 0.003°
• γ: 91.09 ± 0.003°
• Cell volume: 8577.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No