Information card for entry 2212159

Structure parameters

• Chemical name: 2,3-Diiodo-1-(phenylsulfonyl)-1H-indole
• Formula: C14 H9 I2 N O2 S
• Calculated formula: C14 H9 I2 N O2 S
• SMILES: Ic1n(S(=O)(=O)c2ccccc2)c2c(c1I)cccc2
• Title of publication: 2,3-Diiodo-1-(phenylsulfonyl)-1<i>H</i>-indole
• Authors of publication: Rinderspacher, Alison; Gribble, Gordon W.; Butcher, Ray J.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o671 - o672
• a: 10.468 ± 0.0015 Å
• b: 11.9852 ± 0.0018 Å
• c: 12.4945 ± 0.0019 Å
• α: 90°
• β: 109.55 ± 0.003°
• γ: 90°
• Cell volume: 1477.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0509
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9451
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes