Information card for entry 7208825

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: OC(=[NH2+])N(C)C.O=C(N(C)C)N.O=C([O-])C(=O)O
• 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: 14.992 ± 0.002 Å
• b: 6.4333 ± 0.0007 Å
• c: 13.61 ± 0.002 Å
• α: 90°
• β: 107.306 ± 0.012°
• γ: 90°
• Cell volume: 1253.2 ± 0.3 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: 0.0566
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No