Information card for entry 2212576

Structure parameters

• Chemical name: Bis(benzylammonium) sulfate
• Formula: C14 H20 N2 O4 S
• Calculated formula: C14 H20 N2 O4 S
• SMILES: S(=O)(=O)([O-])[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
• Title of publication: Bis(benzylammonium) sulfate
• Authors of publication: Amini, Mostafa M.; Nasiri, Samira; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1361 - o1362
• a: 10.1018 ± 0.0001 Å
• b: 10.1628 ± 0.0001 Å
• c: 29.4514 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3023.56 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes