Information card for entry 4035521

Structure parameters

• Formula: C16 H11 Br N4 O
• Calculated formula: C16 H11 Br N4 O
• SMILES: c1cc(ccc1c1c(C#N)nnn1c1ccc(cc1)OC)Br
• Title of publication: Synthesis of 1-Cyanoalkynes and Their Ruthenium(II)-Catalyzed Cycloaddition with Organic Azides to Afford 4-Cyano-1,2,3-triazoles.
• Authors of publication: Liu, Peiye; Clark, Ronald J.; Zhu, Lei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5092 - 5103
• a: 12.3518 ± 0.0005 Å
• b: 10.0455 ± 0.0004 Å
• c: 13.0967 ± 0.0005 Å
• α: 90°
• β: 115.559 ± 0.0004°
• γ: 90°
• Cell volume: 1466.01 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0205
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No