Information card for entry 1572336

Structure parameters

• Formula: C16 H11 Br O4
• Calculated formula: C16 H11 Br O4
• SMILES: Brc1cc(c(c(c1)C=O)c1ccc(cc1)C(=O)OC)C=O
• Title of publication: Enhancing structural control in covalent organic frameworks through steric interaction-driven linker design.
• Authors of publication: Winter, Alena; Hamdi, Farzad; Eichhöfer, Andreas; Saalwächter, Kay; Kastritis, Panagiotis L.; Haase, Frederik
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14449 - 14457
• a: 14.3243 ± 0.001 Å
• b: 11.4688 ± 0.0007 Å
• c: 8.7762 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1441.78 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Diffraction radiation X-ray symbol: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No