Information card for entry 7244989

Structure parameters

• Formula: C9 H13 Br2 N O5
• Calculated formula: C9 H13 Br2 N O5
• Title of publication: Hydrogen- and halogen bond synergy in the self-assembly of 3,5-dihalo-tyrosines: structural and theoretical insights
• Authors of publication: Sori, Lorenzo; Pizzi, Andrea; Demitri, Nicola; Terraneo, Giancarlo; Frontera, Antonio; Metrangolo, Pierangelo
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.692 ± 0.001 Å
• b: 10.588 ± 0.002 Å
• c: 10.925 ± 0.002 Å
• α: 90°
• β: 93.14 ± 0.03°
• γ: 90°
• Cell volume: 657.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No