Information card for entry 2102809

Structure parameters

• Common name: Bis(glycinium) oxalate
• Formula: C6 H12 N2 O8
• Calculated formula: C6 H12 N2 O8
• SMILES: C(=O)(O)C[NH3+].O=C(C(=O)[O-])[O-].C(=O)(C[NH3+])O
• Title of publication: Investigation of hydrogen-bond network in bis(glycinium) oxalate using single-crystal neutron diffraction and spectroscopic studies
• Authors of publication: Chitra, R.; Choudhury, R. R
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: 497 - 504
• a: 4.934 ± 0.003 Å
• b: 9.955 ± 0.006 Å
• c: 10.854 ± 0.009 Å
• α: 90°
• β: 97.44 ± 0.01°
• γ: 90°
• Cell volume: 528.6 ± 0.6 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.1016
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.995 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No