Information card for entry 7111133

Structure parameters

• Common name: 4'-(4-octyloxyphenyl)-4,2': 6',4''-terpyridine
• Formula: C29 H31 N3 O
• Calculated formula: C29 H31 N3 O
• SMILES: c1cnccc1c1cc(cc(c2ccncc2)n1)c1ccc(cc1)OCCCCCCCC
• Title of publication: Toward benign syntheses of pyridines involving sequential solvent free aldol and Michael addition reactions
• Authors of publication: Cave, Gareth W. V.; Raston, Colin L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 2199 - 2200
• a: 19.7473 ± 0.0003 Å
• b: 10.8189 ± 0.0003 Å
• c: 23.8391 ± 0.0007 Å
• α: 90°
• β: 114.033 ± 0.001°
• γ: 90°
• Cell volume: 4651.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No