Information card for entry 7051746

Structure parameters

• Formula: C18 H12 Br2 N4 O6 S2
• Calculated formula: C18 H12 Br2 N4 O6 S2
• SMILES: c12ccccc1C(=O)N(S2(=O)=O)Br.n1ccncc1.c12ccccc1C(=O)N(S2(=O)=O)Br
• 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: 7.7847 ± 0.0001 Å
• b: 9.8956 ± 0.0002 Å
• c: 14.0214 ± 0.0002 Å
• α: 90°
• β: 96.2877 ± 0.001°
• γ: 90°
• Cell volume: 1073.63 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No