Information card for entry 4033305

Structure parameters

• Common name: 4-t-butylPBTz
• Chemical name: 4-tert-butyl-2,6-bis(triisopropylsilyl)-4H-pyrrolo[2,3-d:5,4-d']bisthiazole
• Formula: C28 H51 N3 S2 Si2
• Calculated formula: C28 H51 N3 S2 Si2
• SMILES: s1c([Si](C(C)C)(C(C)C)C(C)C)nc2n(c3nc(sc3c12)[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C
• Title of publication: Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-Ring Bithiophenes.
• Authors of publication: Uzelac, Eric J.; McCausland, Casey B.; Rasmussen, Seth C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 664 - 671
• a: 27.9822 ± 0.0005 Å
• b: 15.7268 ± 0.0003 Å
• c: 30.7786 ± 0.0006 Å
• α: 90°
• β: 108.175 ± 0.001°
• γ: 90°
• Cell volume: 12869 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.08 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: 0.0624
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No