Information card for entry 2021158

Structure parameters

• Chemical name: 2-Formylphenyl 4-chlorobenzenesulfonate
• Formula: C13 H9 Cl O4 S
• Calculated formula: C13 H9 Cl O4 S
• SMILES: S(=O)(=O)(Oc1c(C=O)cccc1)c1ccc(Cl)cc1
• 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: 13.7066 ± 0.0008 Å
• b: 12.9371 ± 0.0008 Å
• c: 7.431 ± 0.0004 Å
• α: 90°
• β: 91.565 ± 0.003°
• γ: 90°
• Cell volume: 1317.2 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes