Information card for entry 1503474

Structure parameters

• Common name: diphenylammonium sulfate
• Formula: C12 H13 N O4 S
• Calculated formula: C12 H13 N O4 S
• SMILES: [NH2+](c1ccccc1)c1ccccc1.S(=O)(=O)(O)[O-]
• Title of publication: Hydrophobic N,N-diarylammonium pyrosulfates as dehydrative condensation catalysts under aqueous conditions.
• Authors of publication: Sakakura, Akira; Koshikari, Yoshiki; Akakura, Matsujiro; Ishihara, Kazuaki
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 30 - 33
• a: 8.5292 ± 0.0017 Å
• b: 9.4437 ± 0.0018 Å
• c: 9.5965 ± 0.0018 Å
• α: 61.113 ± 0.002°
• β: 78.878 ± 0.006°
• γ: 64.12 ± 0.009°
• Cell volume: 608.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No