Information card for entry 4028992

Structure parameters

• Formula: C32 H20 F6 N2 O3
• Calculated formula: C32 H20 F6 N2 O3
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)Nc1ccccc1C#Cc1ccccc1C(=O)CC(=O)c1ccccc1
• Title of publication: Synthesis and characterization of binary-complex models of ureas and 1,3-dicarbonyl compounds: deeper insights into reaction mechanisms using snap-shot structural analysis.
• Authors of publication: Azuma, Takumi; Kobayashi, Yusuke; Sakata, Ken; Sasamori, Takahiro; Tokitoh, Norihiro; Takemoto, Yoshiji
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1805 - 1817
• a: 9.4717 ± 0.0003 Å
• b: 26.886 ± 0.0005 Å
• c: 10.7925 ± 0.0002 Å
• α: 90°
• β: 103.667 ± 0.0019°
• γ: 90°
• Cell volume: 2670.56 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No