Information card for entry 4510433

Structure parameters

• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: [O-]C(=O)Cc1cccc(N(=O)=O)c1.C[C@@H]([NH3+])c1ccccc1
• Title of publication: Crystal Engineering Approach toward Selective Formation of an Asymmetric Supramolecular Synthon in Primary Ammonium Monocarboxylate (PAM) Salts and Their Gelation Studies
• Authors of publication: Adalder, Tapas Kumar; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2254
• a: 5.7484 ± 0.0005 Å
• b: 12.1833 ± 0.001 Å
• c: 22.8871 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1602.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.3033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No