Information card for entry 2243191

Structure parameters

• Chemical name: 2,3'-Bipyridine-2',6'-dicarbonitrile
• Formula: C12 H6 N4
• Calculated formula: C12 H6 N4
• SMILES: n1c(c(ccc1C#N)c1ncccc1)C#N
• Title of publication: Crystal structure of 2,3'-bipyridine-2',6'-dicarbonitrile
• Authors of publication: Jung, Seoulgi; Park, Ki-Min; Kim, Jinho; Kang, Youngjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1272 - 1275
• a: 22.5144 ± 0.0005 Å
• b: 13.1601 ± 0.0003 Å
• c: 13.2652 ± 0.0003 Å
• α: 90°
• β: 93.4509 ± 0.0011°
• γ: 90°
• Cell volume: 3923.24 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes