Information card for entry 1542994

Structure parameters

• Formula: C15 H9 N3 S
• Calculated formula: C15 H9 N3 S
• SMILES: c1(cc2c(n(c3c2cccc3)C)s1)C=C(C#N)C#N
• Title of publication: Thieno[2,3-b]indole-Based Small Push-Pull Chromophores: Synthesis, Structure, and Electronic Properties.
• Authors of publication: Baert, François; Cabanetos, Clément; Allain, Magali; Silvestre, Virginie; Leriche, Philippe; Blanchard, Philippe
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1582 - 1585
• a: 9.1174 ± 0.0002 Å
• b: 11.1302 ± 0.0003 Å
• c: 12.8185 ± 0.0003 Å
• α: 102.653 ± 0.002°
• β: 96.246 ± 0.002°
• γ: 95.869 ± 0.002°
• Cell volume: 1250.97 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No