Information card for entry 1554481

Structure parameters

• Formula: C29 H28 N2 O S2
• Calculated formula: C29 H28 N2 O S2
• Title of publication: Pyridine-terminated low gap π-conjugated oligomers: design, synthesis, and photophysical response to protonation and metalation
• Authors of publication: Weldeab, Asmerom O.; Li, Lei; Cekli, Seda; Abboud, Khalil A.; Schanze, Kirk S.; Castellano, Ronald K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3170
• a: 17.607 ± 0.0012 Å
• b: 5.4871 ± 0.0004 Å
• c: 25.7682 ± 0.0017 Å
• α: 90°
• β: 106.169 ± 0.0015°
• γ: 90°
• Cell volume: 2391 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No