Information card for entry 7214479

Structure parameters

• Common name: bis(urea) fumaric acid
• Chemical name: bis(urea) (E)-butenedioic acid
• Formula: C6 H12 N4 O6
• Calculated formula: C6 H12 N4 O6
• SMILES: C(=C\C(=O)O)/C(=O)O.C(=O)(N)N.C(=O)(N)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: 5.541 ± 0.006 Å
• b: 8.214 ± 0.007 Å
• c: 12.427 ± 0.012 Å
• α: 90°
• β: 97.314 ± 0.008°
• γ: 90°
• Cell volume: 561 ± 0.9 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: 0.0768
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No