Information card for entry 7155036

Structure parameters

• Formula: C20 H14 N4
• Calculated formula: C20 H14 N4
• SMILES: c1(c2ccccn2)nc(cc(c1)c1ccncc1)c1ccccn1
• Title of publication: Tuning the photophysical properties of 4'-substituted terpyridines - an experimental and theoretical study.
• Authors of publication: Maroń, Anna; Szlapa, Agata; Klemens, Tomasz; Kula, Slawomir; Machura, Barbara; Krompiec, Stanisław; Małecki, Jan Grzegorz; Switlicka-Olszewska, Anna; Erfurt, Karol; Chrobok, Anna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3793 - 3808
• a: 11.1295 ± 0.0008 Å
• b: 11.4081 ± 0.001 Å
• c: 12.1912 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No