Information card for entry 7208831

Structure parameters

• Common name: bis(N,N-Dimethylurea) oxalic acid
• Chemical name: bis(N,N-Dimethylurea) ethanedioic acid
• Formula: C8 H18 N4 O6
• Calculated formula: C8 H18 N4 O6
• SMILES: C(N(C)C)(N)=O.OC(=O)C(=O)O.O=C(N(C)C)N
• Title of publication: Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.
• Authors of publication: Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 13273 - 13283
• a: 7.84 ± 0.005 Å
• b: 6.46 ± 0.005 Å
• c: 13.77 ± 0.005 Å
• α: 90°
• β: 111.94 ± 0.01°
• γ: 90°
• Cell volume: 646.9 ± 0.7 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 0.1024
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.719
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No