Information card for entry 7202816

Structure parameters

• Formula: C14 H15 N3 O
• Calculated formula: C14 H15 N3 O
• SMILES: N(C(=O)Nc1ccc(cc1C)C)c1cccnc1
• 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: 8.6425 ± 0.0017 Å
• b: 13.656 ± 0.003 Å
• c: 11.778 ± 0.002 Å
• α: 90°
• β: 109.65 ± 0.03°
• γ: 90°
• Cell volume: 1309.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No