Information card for entry 4507007

Structure parameters

• Formula: C18 H22 N4 O8
• Calculated formula: C18 H22 N4 O8
• SMILES: C(=O)(c1cc(N(=O)=O)ccc1)[O-].C(CCC[NH3+])[NH3+].C(=O)(c1cc(N(=O)=O)ccc1)[O-]
• Title of publication: Supramolecular Synthon Transferability and Gelation by Diprimary Ammonium Monocarboxylate Salts
• Authors of publication: Das, Uttam Kumar; Puranik, Vedavati G.; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5864
• a: 6.13 ± 0.005 Å
• b: 22.51 ± 0.018 Å
• c: 7.092 ± 0.006 Å
• α: 90°
• β: 92.88 ± 0.02°
• γ: 90°
• Cell volume: 977.4 ± 1.4 ų
• Cell temperature: 298 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No