Information card for entry 1546275

Structure parameters

• Chemical name: BDT2PT
• Formula: C44 H51 B Br2 N6 O2 S4
• Calculated formula: C44 H51 B Br2 N6 O2 S4
• SMILES: Brc1c2nsnc2c(nc1)c1sc(cc1)B(c1sc(cc1)c1ncc(Br)c2nsnc12)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1
• Title of publication: Pyridalthiadiazole acceptor-functionalized triarylboranes with multi-responsive optoelectronic characteristics
• Authors of publication: Yin, Xiaodong; Liu, Kanglei; Ren, Yi; Lalancette, Roger A.; Loo, Yueh-Lin; Jäkle, Frieder
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 9.0291 ± 0.0001 Å
• b: 35.3591 ± 0.0005 Å
• c: 14.1581 ± 0.0002 Å
• α: 90°
• β: 97.671 ± 0.0009°
• γ: 90°
• Cell volume: 4479.68 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No