Information card for entry 7118163

Structure parameters

• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: O=C(NCCC)Nc1cc(O)c(cc1)C(=O)O
• Title of publication: Gelation by supramolecular dimerization of mono(urea)s
• Authors of publication: Abigail E. Hooper; Stuart R. Kennedy; Christopher D. Jones; Jonathan W. Steed
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 198
• a: 4.6214 ± 0.0008 Å
• b: 8.2787 ± 0.0014 Å
• c: 14.248 ± 0.002 Å
• α: 92.962 ± 0.005°
• β: 94.351 ± 0.005°
• γ: 95.33 ± 0.005°
• Cell volume: 540.25 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No