Information card for entry 4510116

Structure parameters

• Formula: C15 H19 I3 N2 O2 S
• Calculated formula: C15 H19 I3 N2 O2 S
• SMILES: S(=O)(=O)(Nc1[nH+]c(ccc1)C)c1c(cc(cc1C)C)C.I[I-]I
• Title of publication: N-(6-Methyl-2-pyridyl)mesitylenesulfonamide: An Efficient Template for Polyiodides
• Authors of publication: Pan, Fangfang; Englert, Ulli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1057
• a: 8.5794 ± 0.0007 Å
• b: 11.5623 ± 0.001 Å
• c: 12.2139 ± 0.001 Å
• α: 113.886 ± 0.0012°
• β: 107.764 ± 0.0012°
• γ: 90.7049 ± 0.0014°
• Cell volume: 1042.09 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No