Information card for entry 1568606

Structure parameters

• Formula: C13 H8 Br N S
• Calculated formula: C13 H8 Br N S
• SMILES: Brc1ccc(/C=C(c2sccc2)\C#N)cc1
• Title of publication: Tunable Donor–Acceptor Linear Conjugated Polymers Involving Cyanostyrylthiophene Linkages for Visible-Light-Driven Hydrogen Production
• Authors of publication: Ye, Dongnai; Liu, Lei; Zhang, Yujie; Qiu, Jiabin; Tan, Zhirong; Xing, Yuqin; Liu, Shiyong
• Journal of publication: Molecules
• Year of publication: 2023
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 2203
• a: 3.9619 ± 0.0004 Å
• b: 24.465 ± 0.002 Å
• c: 12.6409 ± 0.0013 Å
• α: 90°
• β: 96.409 ± 0.009°
• γ: 90°
• Cell volume: 1217.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1821
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.2535
• Weighted residual factors for all reflections included in the refinement: 0.2997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No