Information card for entry 2241678

Structure parameters

• Common name: <i>m</i>-Xylylenediaminium sulfate
• Chemical name: [1,3-Phenylenebis(methylene)]bis(azanium) sulfate
• Formula: C8 H14 N2 O4 S
• Calculated formula: C8 H14 N2 O4 S
• SMILES: S(=O)(=O)([O-])[O-].[NH3+]Cc1cccc(c1)C[NH3+]
• Title of publication: <i>m</i>-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Guesmi, Afef; Gatfaoui, Sofian; Roisnel, Thierry; Marouani, Houda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 776 - 779
• a: 12.841 ± 0.001 Å
• b: 6.0989 ± 0.0005 Å
• c: 15.9642 ± 0.0009 Å
• α: 90°
• β: 125.791 ± 0.004°
• γ: 90°
• Cell volume: 1014.15 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes