Information card for entry 7225854

Structure parameters

• Formula: C11 H15 N O5
• Calculated formula: C11 H15 N O5
• SMILES: O(c1ccc([NH3+])cc1)C.OC(=O)CCC(=O)[O-]
• Title of publication: Anion assisted supramolecular self-assemblies of succinate and malate adducts: Crystal structure and Theoretical modelling
• Authors of publication: RUBALINGAM, PADMAVATHY; N, Karthikeyan; Duraisamy, Sathya; R, Jagan; R., Mohan Kumar; Kandasamy, Sivakumar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.32 ± 0.002 Å
• b: 9.6613 ± 0.0013 Å
• c: 17.751 ± 0.003 Å
• α: 90°
• β: 96.215 ± 0.005°
• γ: 90°
• Cell volume: 2441.4 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No