Information card for entry 7234254

Structure parameters

• Formula: C21 H15 N3 S
• Calculated formula: C21 H15 N3 S
• SMILES: c1ccccc1N(C)c1ccc(cc1)c1ccc(C=C(C#N)C#N)s1
• Title of publication: Manipulation of the band gap and efficiency of a minimalist push-pull molecular donor for organic solar cells
• Authors of publication: Yue Jiang; Clement Cabanetos; Magali Allain; Ping Liu; Jean Roncali
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 5145 - 5151
• a: 5.7003 ± 0.0004 Å
• b: 8.7382 ± 0.0005 Å
• c: 17.506 ± 0.001 Å
• α: 82.547 ± 0.006°
• β: 84.108 ± 0.006°
• γ: 87.123 ± 0.005°
• Cell volume: 859.44 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No