Information card for entry 1517355

Structure parameters

• Formula: C26 H16 S2
• Calculated formula: C26 H16 S2
• SMILES: c12ccccc1cc(c1c3cccc3cc(cc1)c1cc3c(s1)cccc3)s2
• Title of publication: Conjugated oligomers incorporating azulene building blocks ‒ seven- vs. five-membered ring connectivity
• Authors of publication: Amir, Elizabeth; Murai, Masahito; Amir, Roey J.; Cowart, John S.; Chabinyc, Michael L.; Hawker, Craig J.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4483
• a: 18.239 ± 0.003 Å
• b: 3.8855 ± 0.0007 Å
• c: 25.404 ± 0.004 Å
• α: 90°
• β: 91.023 ± 0.009°
• γ: 90°
• Cell volume: 1800 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1193
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No