Information card for entry 2300356

Structure parameters

• Common name: alpha oxalic acid dihydrate
• Formula: C2 H6 O6
• Calculated formula: C2 H6 O6
• SMILES: OC(=O)C(=O)O.O.O
• Title of publication: Four-circle single-crystal neutron diffractometer at the High Flux Isotope Reactor
• Authors of publication: Chakoumakos, Bryan C.; Cao, Huibo; Ye, Feng; Stoica, Alexandru D.; Popovici, Mihai; Sundaram, Madhan; Zhou, Wenduo; Hicks, J. Steve; Lynn, Gary W.; Riedel, Richard A.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 655 - 658
• a: 6.0514 ± 0.0002 Å
• b: 3.5482 ± 0.0016 Å
• c: 11.996 ± 0.004 Å
• α: 90°
• β: 106.26 ± 0.03°
• γ: 90°
• Cell volume: 247.27 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1877
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No