Information card for entry 7051747

Structure parameters

• Formula: C7 H4 Br N O3 S
• Calculated formula: C7 H4 Br N O3 S
• SMILES: BrN1S(=O)(=O)c2ccccc2C1=O
• Title of publication: EDA Complexes of N-halosaccharins with N- and O-donor ligands
• Authors of publication: Dolenc, Darko; Modec, Barbara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2344
• a: 7.7944 ± 0.0002 Å
• b: 28.4335 ± 0.0007 Å
• c: 8.6973 ± 0.0002 Å
• α: 90°
• β: 116.155 ± 0.0012°
• γ: 90°
• Cell volume: 1730.15 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No