Information card for entry 7243376

Structure parameters

• Chemical name: N,N'-dimethylurea oxalic acid 2:1
• Formula: C4 H9 N2 O3
• Calculated formula: C4 H9 N2 O3
• Title of publication: A quantum crystallographic approach to short hydrogen bonds.
• Authors of publication: Saunders, Lucy K.; Pallipurath, Anuradha R.; Gutmann, Matthias J.; Nowell, Harriott; Zhang, Ningjin; Allan, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 6180 - 6190
• a: 3.8179 ± 0.0001 Å
• b: 13.2171 ± 0.0002 Å
• c: 12.408 ± 0.0001 Å
• α: 90°
• β: 94.614 ± 0.001°
• γ: 90°
• Cell volume: 624.1 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.046
• RFsqd: 0.026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No