Information card for entry 7124148

Structure parameters

• Chemical name: 2-Methyl-4-(pyren-1-yl)thiophene
• Formula: C21 H14 S
• Calculated formula: C21 H14 S
• Title of publication: Tunable mechanochromic luminescence of 2-alkyl-4-(pyren-1-yl)thiophenes: Controlling the self-recovering properties and the range of chromism
• Authors of publication: Ikeya, Minako; Katada, Genki; Ito, Suguru
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 7.6239 ± 0.0003 Å
• b: 7.759 ± 0.0002 Å
• c: 25.3429 ± 0.0009 Å
• α: 93.231 ± 0.003°
• β: 93.462 ± 0.003°
• γ: 91.842 ± 0.003°
• Cell volume: 1493.06 ± 0.09 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.3706
• Weighted residual factors for all reflections included in the refinement: 0.3754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.719
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No