Information card for entry 2012020

Structure parameters

• Common name: aminomalononitrile p-toluenesulfonate
• Chemical name: Ammonio-malononitrile p-toluenesulfonate
• Formula: C10 H11 N3 O3 S
• Calculated formula: C10 H11 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.[NH3+]C(C#N)C#N
• Title of publication: The C—H···O hydrogen bond in (dicyanomethyl)ammonium <i>p</i>-toluenesulfonate
• Authors of publication: Steiner, Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 775 - 776
• a: 5.604 ± 0.009 Å
• b: 25.9 ± 0.05 Å
• c: 8.427 ± 0.012 Å
• α: 90°
• β: 96.4 ± 0.14°
• γ: 90°
• Cell volume: 1216 ± 4 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: 0.0604
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes