Information card for entry 2206701

Structure parameters

• Chemical name: Dimethylamino proylammonium dipicrate
• Formula: C17 H20 N8 O14
• Calculated formula: C17 H20 N8 O14
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH3+]CCC[NH+](C)C
• Title of publication: 3-(Dimethylammonio)propanaminium dipicrate
• Authors of publication: Chellamuthu Muthamizhchelvan; Kolandaivelu Saminathan; Krishnan SethuSankar; Jan Fraanje; Rene Peschar; Kandasamy Sivakumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2887 - o2890
• a: 11.3271 ± 0.0014 Å
• b: 26.9657 ± 0.0012 Å
• c: 8.0667 ± 0.0006 Å
• α: 90°
• β: 104.764 ± 0.004°
• γ: 90°
• Cell volume: 2382.6 ± 0.4 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: 0.0856
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No