Information card for entry 2212232

Structure parameters

• Chemical name: Triethylammonium 3,5-dinitrobenzoate 1,4-dihydroxybenzene hemisolvate
• Formula: C32 H44 N6 O14
• Calculated formula: C32 H44 N6 O14
• SMILES: c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)[O-].c1(O)ccc(cc1)O.[NH+](CC)(CC)CC.c1c(cc(cc1N(=O)=O)C(=O)[O-])N(=O)=O.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium 3,5-dinitrobenzoate 1,4-dihydroxybenzene hemisolvate
• Authors of publication: Jian-Wen Tian; Yan-Yan Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o858 - o859
• a: 10.8033 ± 0.0013 Å
• b: 13.7485 ± 0.0016 Å
• c: 13.325 ± 0.0016 Å
• α: 90°
• β: 108.863 ± 0.002°
• γ: 90°
• Cell volume: 1872.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1232
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes