Information card for entry 7152161

Structure parameters

• Formula: C23 H17 Br F2 N2
• Calculated formula: C23 H17 Br F2 N2
• SMILES: BrC(F)(F)C1N(C(/c2c(N=1)cccc2)=C\c1ccccc1)Cc1ccccc1
• 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: 12.5433 ± 0.0014 Å
• b: 13.5672 ± 0.0015 Å
• c: 12.0025 ± 0.0014 Å
• α: 90°
• β: 107.766 ± 0.002°
• γ: 90°
• Cell volume: 1945.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No