Information card for entry 4117412

Structure parameters

• Formula: C20 H17 N5 O2 S3
• Calculated formula: C20 H17 N5 O2 S3
• Title of publication: It Takes More Than an Imine: The Role of the Central Atom on the Electron-Accepting Ability of Benzotriazole and Benzothiadiazole Oligomers
• Authors of publication: Dinesh G. Patel; Fude Feng; Yu-ya Ohnishi; Khalil A. Abboud; So Hirata; Kirk S. Schanze; John R. Reynolds
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2599 - 2612
• a: 38.7295 ± 0.0019 Å
• b: 5.4682 ± 0.0003 Å
• c: 20.4124 ± 0.001 Å
• α: 90°
• β: 115.138 ± 0.001°
• γ: 90°
• Cell volume: 3913.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No