Information card for entry 7217945

Structure parameters

• Common name: bis(methylurea) succinic acid
• Chemical name: bis(N-methylurea) butanedioic acid
• Formula: C8 H18 N4 O6
• Calculated formula: C8 H18 N4 O6
• SMILES: C(=O)(CCC(=O)O)O.CNC(=O)N.C(=O)(N)NC
• 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: 7.89 ± 0.005 Å
• b: 5.79 ± 0.005 Å
• c: 13.65 ± 0.005 Å
• α: 90°
• β: 91.22°
• γ: 90°
• Cell volume: 623.4 ± 0.7 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 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: 0.0896
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation type: neutron
• Duplicate of: 7214480
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No