Information card for entry 4033778

Structure parameters

• Formula: C25 H18 F3 N3 O
• Calculated formula: C25 H18 F3 N3 O
• SMILES: FC(F)(F)c1ccc(c2n(nnc2C#Cc2ccc(OC)cc2)Cc2ccccc2)cc1
• Title of publication: 1-Iodobuta-1,3-diynes in Copper-Catalyzed Azide-Alkyne Cycloaddition: A One-Step Route to 4-Ethynyl-5-iodo-1,2,3-triazoles.
• Authors of publication: Govdi, Anastasia I.; Danilkina, Natalia A.; Ponomarev, Alexander V.; Balova, Irina A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1925 - 1940
• a: 7.6472 ± 0.0002 Å
• b: 13.1667 ± 0.0004 Å
• c: 20.5771 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.88 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No