Information card for entry 7225853

Structure parameters

• Formula: C22 H30 N2 O8
• Calculated formula: C22 H30 N2 O8
• SMILES: OC(=O)CCC(=O)O.[NH3+]c1cc(ccc1)C.[O-]C(=O)CCC(=O)[O-].[NH3+]c1cc(ccc1)C
• 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: 9.3856 ± 0.0004 Å
• b: 11.0691 ± 0.0006 Å
• c: 21.5537 ± 0.001 Å
• α: 90°
• β: 92.617 ± 0.003°
• γ: 90°
• Cell volume: 2236.88 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No