Information card for entry 7217968

Structure parameters

• Common name: bis(urea) succinic acid
• Chemical name: bis(urea) butanedioic acid
• Formula: C6 H14 N4 O6
• Calculated formula: C6 H14 N4 O6
• SMILES: C(=O)(CCC(=O)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: 5.7109 ± 0.0007 Å
• b: 7.9698 ± 0.0011 Å
• c: 12.158 ± 0.0015 Å
• α: 90°
• β: 96.16 ± 0.004°
• γ: 90°
• Cell volume: 550.17 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7214503
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No