Information card for entry 2108418

Structure parameters

• Formula: C10 H14 N2 O5
• Calculated formula: C10 H14 N2 O5
• SMILES: c1(c(cccc1)N)[NH3+].C(=O)(COCC(=O)[O-])O
• Title of publication: Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts
• Authors of publication: Gomathi, V.; Theivarasu, C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 449 - 458
• a: 8.3828 ± 0.0006 Å
• b: 23.9943 ± 0.0017 Å
• c: 17.2844 ± 0.001 Å
• α: 90°
• β: 98.635 ± 0.003°
• γ: 90°
• Cell volume: 3437.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes