Information card for entry 1551650

Structure parameters

• Formula: C19 H14 N4 O
• Calculated formula: C19 H14 N4 O
• SMILES: c1c(cc2ccccc2n1)NC(=O)Nc1cnc2ccccc2c1
• Title of publication: Crystal Structure of 1,3-Di(quinolin-3-yl)urea
• Authors of publication: HAO, Yongjing; XIE, Juan; MENG, Xiaocai; GAO, Xiaorui
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 27
• a: 7.9513 ± 0.0008 Å
• b: 23.364 ± 0.002 Å
• c: 8.3103 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1543.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No