Information card for entry 2022005

Structure parameters

• Chemical name: 2',6'-Difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine
• Formula: C21 H13 F2 N3 O
• Calculated formula: C21 H13 F2 N3 O
• SMILES: Fc1nc(F)ccc1c1nc(c2cc(Oc3ncccc3)ccc2)ccc1
• Title of publication: Structures and photophysical properties of two luminescent bipyridine compounds: 2',6'-difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine and 2',6'-dimethoxy-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine
• Authors of publication: Park, Ki-Min; Yang, Kiyull; Moon, Suk-Hee; Kang, Youngjin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 11.8772 ± 0.0003 Å
• b: 17.2089 ± 0.0004 Å
• c: 8.4838 ± 0.0002 Å
• α: 90°
• β: 109.022 ± 0.0006°
• γ: 90°
• Cell volume: 1639.35 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes