Information card for entry 7052192

Structure parameters

• Formula: C14 H16 N2 O2 S
• Calculated formula: C14 H16 N2 O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)NCc1ccccc1N
• Title of publication: Trimorphism of an asymmetric disulfonamide Schiff base
• Authors of publication: Sanmartín, Jesús; Novio, Fernando; García-Deibe, Ana M.; Fondo, Matilde; Bermejo, Manuel R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 1605
• a: 13.184 ± 0.003 Å
• b: 5.7697 ± 0.001 Å
• c: 18.696 ± 0.004 Å
• α: 90°
• β: 100.833 ± 0.016°
• γ: 90°
• Cell volume: 1396.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1395
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No