Information card for entry 7214498

Structure parameters

• Common name: bis(N,N-dimethylurea) fumaric acid
• Chemical name: bis(N,N-Dimethylurea) trans-butenedioic acid
• Formula: C10 H20 N4 O6
• Calculated formula: C10 H20 N4 O6
• SMILES: C(=O)(/C=C/C(=O)O)O.CN(C(=O)N)C.C(=O)(N(C)C)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: 5.864 ± 0.0005 Å
• b: 18.2369 ± 0.0011 Å
• c: 6.8458 ± 0.0004 Å
• α: 90°
• β: 101.33 ± 0.003°
• γ: 90°
• Cell volume: 717.83 ± 0.09 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0485
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No