Information card for entry 4033776

Structure parameters

• Formula: C26 H21 N5
• Calculated formula: C26 H21 N5
• SMILES: n1(nnc(C#Cc2ccc(N(C)C)cc2)c1c1ccc(cc1)C#N)Cc1ccccc1
• 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: 8.085 ± 0.0002 Å
• b: 9.7409 ± 0.0003 Å
• c: 13.8853 ± 0.0003 Å
• α: 88.792 ± 0.002°
• β: 80.674 ± 0.002°
• γ: 78.623 ± 0.003°
• Cell volume: 1057.81 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No