Information card for entry 2011296

Structure parameters

• Chemical name: 4'-Vinyl-2,2':6',2''-terpyridine
• Formula: C17 H13 N3
• Calculated formula: C17 H13 N3
• SMILES: n1c(cc(cc1c1ncccc1)C=C)c1ncccc1
• Title of publication: 4'-Vinyl-2,2':6',2''-terpyridine
• Authors of publication: Liu, Xiaoming; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1142 - 1143
• a: 7.9476 ± 0.0002 Å
• b: 11.5546 ± 0.0003 Å
• c: 29.4257 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2702.2 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes