Information card for entry 4022349

Structure parameters

• Formula: C37 H29 N5
• Calculated formula: C37 H29 N5
• SMILES: c1cc(c2c3CCCc3c(c(n2)C#N)c2ccc(cc2)C)nc(c1)c1c2CCCc2c(c(n1)C#N)c1ccc(cc1)C
• Title of publication: A Versatile Strategy for the Synthesis of Functionalized 2,2'-Bi- and 2,2':6',2' '-Terpyridines via Their 1,2,4-Triazine Analogues
• Authors of publication: Valery N. Kozhevnikov; Dmitry N. Kozhevnikov; Tatiana V. Nikitina; Vladimir L. Rusinov; Oleg N. Chupakhin; Manfred Zabel; Burkhard König
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2882 - 2888
• a: 22.1299 ± 0.0013 Å
• b: 8.6449 ± 0.0007 Å
• c: 17.6928 ± 0.001 Å
• α: 90°
• β: 121.222 ± 0.005°
• γ: 90°
• Cell volume: 2894.6 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No