Information card for entry 1548222

Structure parameters

• Formula: C9 H12 I N O3
• Calculated formula: C9 H12 I N O3
• SMILES: Ic1ccc(cc1)C[C@H]([NH3+])C(=O)[O-].O
• Title of publication: Supramolecular amplification of amyloid self-assembly by iodination
• Authors of publication: Arianna Bertolani; Lisa Pirrie; Loic Stefan; Nikolay Houbenov; Johannes S. Haataja; Luca Catalano; Giancarlo Terraneo; Gabriele Giancane; Ludovico Valli; Roberto Milani; Olli Ikkala; Giuseppe Resnati; Pierangelo Metrangolo
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7574
• a: 6.2312 ± 0.0005 Å
• b: 5.2898 ± 0.0004 Å
• c: 16.469 ± 0.0013 Å
• α: 90°
• β: 96.772 ± 0.004°
• γ: 90°
• Cell volume: 539.06 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No