Information card for entry 4501567

Structure parameters

• Common name: pyrrole-phenyl-thiophene
• Chemical name: 1,1'-(bithiophen-5,5''-diyldibenzene-4,1-diyl)bis(1H-pyrrole)
• Formula: C28 H20 N2 S2
• Calculated formula: C28 H20 N2 S2
• SMILES: s1c(ccc1c1ccc(cc1)n1cccc1)c1sc(cc1)c1ccc(cc1)n1cccc1
• Title of publication: Crystal Structure and Optical Properties of N-Pyrrole End-Capped Thiophene/Phenyl Co-Oligomer: Strong H-type Excitonic Coupling and Emission Self-Waveguiding
• Authors of publication: Tavazzi, Silvia; Miozzo, Luciano; Silvestri, Leonardo; Mora, Stefano; Spearman, Peter; Moret, Massimo; Rizzato, Silvia; Braga, Daniele; Diagne Diaw, Abdou Karim; Gningue-Sall, Diariatou; Aaron, Jean-Jacques; Yassar, Abderrahim
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2342
• a: 5.7692 ± 0.001 Å
• b: 7.4252 ± 0.0012 Å
• c: 24.716 ± 0.004 Å
• α: 90°
• β: 91.76 ± 0.002°
• γ: 90°
• Cell volume: 1058.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No