Information card for entry 4024909

Structure parameters

• Formula: C22 H18 Cl2 F4 N2 O2
• Calculated formula: C22 H18 Cl2 F4 N2 O2
• SMILES: C(=O)(C(F)(F)C(=C\Cl)/C(=C/Cl)/C(C(=O)NCc1ccccc1)(F)F)NCc1ccccc1
• Title of publication: AuX3-Mediated Selective Head-to-Head Dimerization of Difluoropropargyl Amides
• Authors of publication: Santos Fustero; Paula Bello; Begoña Fernández; Carlos del Pozo; Gerald B. Hammond
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7690 - 7696
• a: 36.211 ± 0.003 Å
• b: 6.18 ± 0.0004 Å
• c: 9.3704 ± 0.0006 Å
• α: 90°
• β: 93.604 ± 0.003°
• γ: 90°
• Cell volume: 2092.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No