Information card for entry 2021373

Structure parameters

• Chemical name: Benzene-1,2-diaminium sulfate sesquihydrate
• Formula: C6 H13 N2 O5.5 S
• Calculated formula: C6 H13 N2 O5.5 S
• SMILES: S(=O)(=O)([O-])[O-].O.O.[NH3+]c1c([NH3+])cccc1
• Title of publication: Charge-assisted hydrogen bonding in three diaminobenzene salts
• Authors of publication: Zick, Patricia L.; Geiger, David K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 28.348 ± 0.003 Å
• b: 9.672 ± 0.0009 Å
• c: 7.5667 ± 0.0008 Å
• α: 90°
• β: 103.308 ± 0.004°
• γ: 90°
• Cell volume: 2018.9 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes