Information card for entry 7152160

Structure parameters

• Formula: C23 H17 Br F2 N2
• Calculated formula: C23 H17 Br F2 N2
• SMILES: BrC(F)(F)/C(=N/Cc1ccccc1)n1c2ccccc2cc1c1ccccc1
• Title of publication: A detailed study of the intramolecular hydroamination of N-(ortho-alkynyl)aryl-N'-substituted trifluoroacetamidines and bromodifluoroacetamidines.
• Authors of publication: Zhu, Jiangtao; Xie, Haibo; Chen, Zixian; Li, Shan; Wu, Yongming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 516 - 523
• a: 9.7632 ± 0.0009 Å
• b: 21.4713 ± 0.0019 Å
• c: 10.1143 ± 0.0009 Å
• α: 90°
• β: 111.853 ± 0.002°
• γ: 90°
• Cell volume: 1967.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No