Information card for entry 2240245

Structure parameters

• Chemical name: 2-Phenylethylaminium 4-nitrophenol monohydrate
• Formula: C14 H18 N2 O4
• Calculated formula: C14 H18 N2 O4
• SMILES: c1(ccccc1)CC[NH3+].c1(ccc(cc1)N(=O)=O)[O-].O
• Title of publication: Crystal structure of 2-phenylethylaminium 4-nitrophenolate monohydrate
• Authors of publication: Sowmya, N. Swarna; Sampathkrishnan, S.; Sudhahar, S.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1280
• a: 30.381 ± 0.005 Å
• b: 6.1 ± 0.004 Å
• c: 21.357 ± 0.005 Å
• α: 90°
• β: 131.876 ± 0.005°
• γ: 90°
• Cell volume: 2947 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes