Information card for entry 7231390

Structure parameters

• Formula: C32 H55 Cl2 N7 O16
• Calculated formula: C32 H41 Cl2 N7 O16
• Title of publication: Halogen bonding at the wet interfaces of an amyloid peptide structure
• Authors of publication: Pizzi, Andrea; Demitri, Nicola; Terraneo, Giancarlo; Metrangolo, Pierangelo
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 36
• Pages of publication: 5321
• a: 26.685 ± 0.005 Å
• b: 4.809 ± 0.001 Å
• c: 36.125 ± 0.007 Å
• α: 90°
• β: 107.56 ± 0.03°
• γ: 90°
• Cell volume: 4419.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2381
• Residual factor for significantly intense reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.2954
• Weighted residual factors for all reflections included in the refinement: 0.3499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No