Information card for entry 2108417

Structure parameters

• Formula: C6 H16 N2 O6
• Calculated formula: C6 H16 N2 O6
• SMILES: C(=O)(COCC(=O)[O-])[O-].[NH3+]CC[NH3+].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: 10.1517 ± 0.0004 Å
• b: 11.96 ± 0.0005 Å
• c: 8.9955 ± 0.0004 Å
• α: 90°
• β: 114.322 ± 0.002°
• γ: 90°
• Cell volume: 995.25 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes