Information card for entry 7248708

Structure parameters

• Formula: C14 H13 Br O3 S
• Calculated formula: C14 H13 Br O3 S
• Title of publication: Crystal Engineering for Intramolecular π—π Stacking: Effect of Substitution of Electron Donating and Withdrawing Group on Molecular Geometry in Conformationally Flexible Sulfoesters and Sulfonamides
• Authors of publication: Shaikh, Samir R.; Gawade, Rupesh L.; Dabke, Niteen B.; Dash, Soumya Ranjan; Vanka, Kumar; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 7.5635 ± 0.0005 Å
• b: 24.1053 ± 0.0016 Å
• c: 8.0213 ± 0.0005 Å
• α: 90°
• β: 104.686 ± 0.001°
• γ: 90°
• Cell volume: 1414.67 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No