Information card for entry 7217952

Structure parameters

• Common name: bis(methylurea) fumaric acid
• Chemical name: bis(N-methylurea) trans-butenedioic acid
• Formula: C8 H16 N4 O6
• Calculated formula: C8 H16 N4 O6
• SMILES: C(=C\C(=O)O)/C(=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: 8.3188 ± 0.001 Å
• b: 5.6497 ± 0.0005 Å
• c: 13.8382 ± 0.0013 Å
• α: 90°
• β: 104.156 ± 0.004°
• γ: 90°
• Cell volume: 630.63 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0435
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7214487
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No