Information card for entry 2012823

Structure parameters

• Chemical name: N,N'-diphenyl-1,4-phenylenediammonium bis(4-toluenesulfonate)
• Formula: C32 H32 N2 O6 S2
• Calculated formula: C32 H32 N2 O6 S2
• SMILES: c1(ccccc1)[NH2+]c1ccc(cc1)[NH2+]c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-]
• Title of publication: A comparative study of intermolecular interactions in the crystal structures of phenyl/phenyl end-capped oligoanilines
• Authors of publication: Gawlicka-Chruszcz, Anna; Stadnicka, Katarzyna; N,N'-diphenyl-1,4-phenylenediammonium bis(4-toluenesulfonate)
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o416 - o420
• a: 10.9886 ± 0.0004 Å
• b: 12.3322 ± 0.0004 Å
• c: 11.9612 ± 0.0005 Å
• α: 90°
• β: 112.829 ± 0.0002°
• γ: 90°
• Cell volume: 1493.93 ± 0.1 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes