Information card for entry 7214493

Structure parameters

• Common name: bis(N,N-dimethylurea) succinic acid
• Chemical name: bis(N,N-dimethylurea) butanedioic acid
• Formula: C10 H22 N4 O6
• Calculated formula: C10 H22 N4 O6
• SMILES: C(=O)(N)N(C)C.C(=O)(N)N(C)C.C(=O)(CCC(=O)O)O
• 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: 8.4 ± 0.005 Å
• b: 5.47 ± 0.005 Å
• c: 15.47 ± 0.005 Å
• α: 90°
• β: 101.95 ± 0.01°
• γ: 90°
• Cell volume: 695.4 ± 0.8 ų
• Cell temperature: 50 K
• Ambient diffraction temperature: 50 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: 0.08
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No