Information card for entry 7217956

Structure parameters

• Common name: N-methylurea oxalic acid
• Chemical name: N-methylurea ethandioic acid
• Formula: C6 H14 N4 O6
• Calculated formula: C6 H14 N4 O6
• SMILES: C(=O)(C(=O)O)O.C(=O)(NC)N.C(=O)(NC)N
• Title of publication: Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes
• Authors of publication: Jones, Andrew O. F.; Leech, Charlotte K.; McIntyre, Garry J.; Wilson, Chick C.; Thomas, Lynne H.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8177
• a: 5.1464 ± 0.0014 Å
• b: 10.555 ± 0.002 Å
• c: 10.313 ± 0.003 Å
• α: 90°
• β: 101.835 ± 0.013°
• γ: 90°
• Cell volume: 548.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7214491
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No