Information card for entry 2012176

Structure parameters

• Formula: C11 H14 N2 O5 S2
• Calculated formula: C11 H14 N2 O5 S2
• SMILES: N1(S(=O)(=O)c2c(S1(=O)=O)cccc2)C(=O)N(CC)CC
• Title of publication: Polysulfonylamines. CXLV. <i>N</i>-Diethylcarbamoyl-<i>o</i>-benzenedisulfonimide, a urea with non-planar geometry at nitrogen and an amide single bond
• Authors of publication: Dalluhn, Jörg; Pröhl, Hans-Heinrich; Fischer, Axel K.; Jones, Peter G.; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1109 - 1111
• a: 14.393 ± 0.005 Å
• b: 8.201 ± 0.002 Å
• c: 12.606 ± 0.004 Å
• α: 90°
• β: 113.17 ± 0.02°
• γ: 90°
• Cell volume: 1368 ± 0.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes