Information card for entry 2004946

Structure parameters

• Formula: C13 H12 I N O2 S
• Calculated formula: C13 H12 I N O2 S
• SMILES: [I](c1ccccc1)=NS(=O)(=O)c1ccc(cc1)C
• Title of publication: (Tosyliminoiodo)benzene at 298K
• Authors of publication: Protasiewicz, J. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1570 - 1572
• a: 11.6086 ± 0.0015 Å
• b: 7.7966 ± 0.0009 Å
• c: 15.2545 ± 0.0014 Å
• α: 90°
• β: 104.52 ± 0.007°
• γ: 90°
• Cell volume: 1336.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.0598
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No