Information card for entry 7155035

Structure parameters

• Formula: C26 H19 N3 O
• Calculated formula: C26 H19 N3 O
• SMILES: O(c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)c2c1cccc2)C
• 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: 12.4993 ± 0.0004 Å
• b: 12.6093 ± 0.0005 Å
• c: 13.1403 ± 0.0005 Å
• α: 102.843 ± 0.003°
• β: 90.295 ± 0.003°
• γ: 94.809 ± 0.003°
• Cell volume: 2011.49 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No