Information card for entry 7051743

Structure parameters

• Formula: C11 H12 I N O4 S
• Calculated formula: C11 H12 I N O4 S
• SMILES: C1(=O)N(I)S(=O)(=O)c2ccccc12.O1CCCC1
• 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: 8.2428 ± 0.0001 Å
• b: 9.1428 ± 0.0001 Å
• c: 17.6493 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.09 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P m n b
• Hall space group symbol: -P 2bc 2a
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No