Information card for entry 2206247

Structure parameters

• Chemical name: N,N-Bis(2-cyanoethyl)-p-toluenesulfonamide
• Formula: C13 H15 N3 O2 S
• Calculated formula: C13 H15 N3 O2 S
• SMILES: S(=O)(=O)(N(CCC#N)CCC#N)c1ccc(cc1)C
• Title of publication: <i>N</i>,<i>N</i>-Bis(2-cyanoethyl)-<i>p</i>-toluenesulfonamide
• Authors of publication: Yathirajan, Hemmige S.; Anilkumar, Haleyur G.; Lokanatharai, Kuriya M.; Nagaraj, Basavegowda; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o1965 - o1966
• a: 5.7994 ± 0.0007 Å
• b: 9.1494 ± 0.0012 Å
• c: 12.8573 ± 0.0015 Å
• α: 92.152 ± 0.01°
• β: 94.282 ± 0.01°
• γ: 90.551 ± 0.01°
• Cell volume: 679.78 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes