Information card for entry 2240107

Structure parameters

• Chemical name: 1,3-Bis(1,3-dioxoisoindolin-1-yl)urea dihydrate
• Formula: C17 H14 N4 O7
• Calculated formula: C17 H14 N4 O7
• SMILES: O=C1c2c(cccc2)C(=O)N1NC(=O)NN1C(=O)c2c(cccc2)C1=O.O.O
• Title of publication: Crystal structure of 1,3-bis(1,3-dioxoisoindolin-1-yl)urea dihydrate: a urea-based anion receptor
• Authors of publication: Medrano, Felipe; Lujano, Sergio; Godoy-Alcántar, Carolina; Tlahuext, Hugo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 373 - 375
• a: 15.268 ± 0.003 Å
• b: 7.8053 ± 0.0016 Å
• c: 14.729 ± 0.003 Å
• α: 90°
• β: 102.097 ± 0.003°
• γ: 90°
• Cell volume: 1716.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes