Information card for entry 7244990

Structure parameters

• Formula: C9 H11 Cl2 N O4
• Calculated formula: C9 H11 Cl2 N O4
• 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: 7.3436 ± 0.0002 Å
• b: 7.4422 ± 0.0002 Å
• c: 20.8254 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1138.16 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No