Information card for entry 7202818

Structure parameters

• Formula: C14 H18 Cl N3 O6
• Calculated formula: C14 H18 Cl N3 O6
• SMILES: Cl(=O)(=O)(=O)[O-].O=C(Nc1ccc[nH+]c1)Nc1c(cc(cc1)C)C.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: 7.6682 ± 0.0006 Å
• b: 12.761 ± 0.001 Å
• c: 16.8947 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1653.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No