Information card for entry 2021161

Structure parameters

• Chemical name: 4-Formylphenyl 4-bromobenzenesulfonate
• Formula: C13 H9 Br O4 S
• Calculated formula: C13 H9 Br O4 S
• SMILES: c1(ccc(cc1)C=O)OS(=O)(=O)c1ccc(cc1)Br
• Title of publication: A comparative experimental and theoretical investigation of hydrogen-bond, halogen-bond and π‒π interactions in the solid-state supramolecular assembly of 2- and 4-formylphenyl arylsulfonates
• Authors of publication: Andleeb, Hina; Khan, Imtiaz; Bauzá, Antonio; Tahir, Muhammad Nawaz; Simpson, Jim; Hameed, Shahid; Frontera, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 6.8248 ± 0.0003 Å
• b: 7.2849 ± 0.0004 Å
• c: 15.1587 ± 0.0009 Å
• α: 79.746 ± 0.003°
• β: 83.57 ± 0.002°
• γ: 65.091 ± 0.002°
• Cell volume: 672.06 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes