Information card for entry 2238555

Structure parameters

• Chemical name: Bis(2-hydroxyethyl)ammonium picrate
• Formula: C10 H14 N4 O9
• Calculated formula: C10 H14 N4 O9
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.OCC[NH2+]CCO
• Title of publication: Bis(2-hydroxyethyl)ammonium picrate
• Authors of publication: Nagapandiselvi, Perumal; Gopalakrishnan, Rengasamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1455
• a: 24.9396 ± 0.0006 Å
• b: 6.9158 ± 0.0002 Å
• c: 16.2974 ± 0.0005 Å
• α: 90°
• β: 94.608 ± 0.001°
• γ: 90°
• Cell volume: 2801.85 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1257
• 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