Information card for entry 2228869

Structure parameters

• Chemical name: 4-({4-[Bis(2-cyanoethyl)amino]phenyl}diazenyl)benzenesulfonamide
• Formula: C18 H18 N6 O2 S
• Calculated formula: C18 H18 N6 O2 S
• SMILES: c1(ccc(cc1)N=Nc1ccc(cc1)N(CCC#N)CCC#N)S(=O)(=O)N
• Title of publication: 4-({4-[Bis(2-cyanoethyl)amino]phenyl}diazenyl)benzenesulfonamide
• Authors of publication: Gervasio, Giuliana; Marabello, Domenica; Bertolotti, Federica
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o231
• a: 7.8093 ± 0.0016 Å
• b: 11.035 ± 0.002 Å
• c: 11.776 ± 0.003 Å
• α: 94.268 ± 0.004°
• β: 106.544 ± 0.004°
• γ: 104.568 ± 0.005°
• Cell volume: 929.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1188
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes