Information card for entry 7122278

Structure parameters

• Formula: C10 H8.67 F4 I N O2.67
• Calculated formula: C10 H8.66667 F4 I N O2.66667
• Title of publication: A halogen bond-donor amino acid for organocatalysis in water.
• Authors of publication: Bergamaschi, Greta; Lascialfari, Luisa; Pizzi, Andrea; Martinez Espinoza, Maria Isabel; Demitri, Nicola; Milani, Alberto; Gori, Alessandro; Metrangolo, Pierangelo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 76
• Pages of publication: 10718 - 10721
• a: 18.049 ± 0.004 Å
• b: 5.593 ± 0.001 Å
• c: 18.384 ± 0.004 Å
• α: 90°
• β: 92.36 ± 0.03°
• γ: 90°
• Cell volume: 1854.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2614
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No