Information card for entry 7202817

Structure parameters

• Formula: C14 H17 N3 O2
• Calculated formula: C14 H17 N3 O2
• SMILES: O=C(Nc1cccnc1)Nc1c(cccc1C)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: 13.241 ± 0.003 Å
• b: 7.9263 ± 0.0016 Å
• c: 13.576 ± 0.003 Å
• α: 90°
• β: 110.66 ± 0.03°
• γ: 90°
• Cell volume: 1333.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No