Information card for entry 7202819

Structure parameters

• Formula: C14 H18 N4 O5
• Calculated formula: C14 H18 N4 O5
• SMILES: [nH+]1cccc(NC(=O)Nc2c(cc(cc2)C)C)c1.N(=O)(=O)[O-].O
• Title of publication: Oxo-anion binding by protonated (dimethylphenyl)(pyridyl)ureas
• Authors of publication: Wu, Biao; Huang, Xiaojuan; Xia, Yazhao; Yang, Xiao-Juan; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 676
• a: 10.0234 ± 0.0017 Å
• b: 10.8158 ± 0.0018 Å
• c: 14.61 ± 0.002 Å
• α: 90°
• β: 99.832 ± 0.003°
• γ: 90°
• Cell volume: 1560.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No