Information card for entry 2020653

Structure parameters

• Chemical name: 4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine
• Formula: C24 H16 N4
• Calculated formula: C24 H16 N4
• SMILES: n1ccccc1c1nc(cc(c1)c1cncc2ccccc12)c1ncccc1
• Title of publication: Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine
• Authors of publication: Granifo, Juan; Arévalo, Beatriz; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 932 - 938
• a: 12.3897 ± 0.0003 Å
• b: 8.794 ± 0.0003 Å
• c: 17.1791 ± 0.0006 Å
• α: 90°
• β: 108.369 ± 0.003°
• γ: 90°
• Cell volume: 1776.38 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes