Information card for entry 2201043

Structure parameters

• Formula: C17 H19 N3 O8
• Calculated formula: C17 H19 N3 O8
• SMILES: O(C)c1cc(ccc1OC)CC[NH3+].O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2-(3,4-Dimethoxyphenyl)ethylammonium 3,5-dinitrobenzoate
• Authors of publication: Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o588 - o589
• a: 10.0546 ± 0.0009 Å
• b: 10.9344 ± 0.0013 Å
• c: 9.0112 ± 0.0014 Å
• α: 106.451 ± 0.01°
• β: 101.24 ± 0.009°
• γ: 94.89 ± 0.008°
• Cell volume: 921.5 ± 0.2 ų
• Cell temperature: 250 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No