Information card for entry 4033306

Structure parameters

• Common name: 4-t-butyl-PBTz
• Chemical name: 4-Hexyl-4H-pyrrolo[2,3-d:5,4-d']bisthiazole
• Formula: C12 H15 N3 S2
• Calculated formula: C12 H15 N3 S2
• SMILES: s1cnc2n(c3ncsc3c12)CCCCCC
• 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: 11.4255 ± 0.0009 Å
• b: 11.8733 ± 0.0007 Å
• c: 9.826 ± 0.0007 Å
• α: 90°
• β: 107.618 ± 0.006°
• γ: 90°
• Cell volume: 1270.46 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No