Information card for entry 7217974

Structure parameters

• Common name: bis(Urea) fumaric acid
• Formula: C3 H6 N2 O3
• Calculated formula: C3 H6 N2 O3
• 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: 5.549 ± 0.002 Å
• b: 8.239 ± 0.003 Å
• c: 12.445 ± 0.004 Å
• α: 90°
• β: 97.24 ± 0.03°
• γ: 90°
• Cell volume: 564.4 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation type: neutron
• Duplicate of: 7214509
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No