Information card for entry 2219533

Structure parameters

• Chemical name: 1-Methoxycarbonyl-2-(4-nitrophenyl)ethanaminium nitrate
• Formula: C10 H13 N3 O7
• Calculated formula: C10 H13 N3 O7
• SMILES: O=N(=O)[O-].[NH3+][C@H](Cc1ccc(cc1)N(=O)=O)C(=O)OC
• Title of publication: 1-Methoxycarbonyl-2-(4-nitrophenyl)ethanaminium nitrate
• Authors of publication: Wen, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1905
• a: 5.3722 ± 0.0011 Å
• b: 8.4244 ± 0.0017 Å
• c: 15.38 ± 0.003 Å
• α: 90°
• β: 93.67 ± 0.03°
• γ: 90°
• Cell volume: 694.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes