Information card for entry 7051745

Structure parameters

• Formula: C18 H12 I2 N4 O6 S2
• Calculated formula: C18 H12 I2 N4 O6 S2
• SMILES: C1(=O)N([I][n]2cc[n]([I]N3C(=O)c4c(cccc4)S3(=O)=O)cc2)S(=O)(=O)c2ccccc12
• 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: 9.1283 ± 0.0003 Å
• b: 8.1398 ± 0.0002 Å
• c: 14.4767 ± 0.0004 Å
• α: 90°
• β: 90.81 ± 0.002°
• γ: 90°
• Cell volume: 1075.55 ± 0.05 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: 0.0205
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No