Information card for entry 2220157

Structure parameters

• Chemical name: 2,5-bis(1,1,3,3-tetramethylbutyl)thiophene
• Formula: C20 H36 S
• Calculated formula: C20 H36 S
• SMILES: s1c(ccc1C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C
• Title of publication: 2,5-Bis(1,1,3,3-tetramethylbutyl)thiophene
• Authors of publication: Elnagar, Hassan Y.; Sabahi, Mahmood; Gatto, Vince J.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2396
• a: 21.2367 ± 0.0006 Å
• b: 7.9954 ± 0.0002 Å
• c: 11.7987 ± 0.0003 Å
• α: 90°
• β: 105.059 ± 0.002°
• γ: 90°
• Cell volume: 1934.57 ± 0.09 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes