Information card for entry 4519397

Structure parameters

• Chemical name: 4-Phenylbenzo[4,5]pentaleno[1,2-c]thiophene
• Formula: C20 H12 S
• Calculated formula: C20 H12 S
• Title of publication: Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis.
• Authors of publication: Gazdag, Tamás; Mayer, Péter J; Kalapos, Péter Pál; Holczbauer, Tamás; El Bakouri, Ouissam; London, Gábor
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 8336 - 8349
• a: 15.5106 ± 0.0007 Å
• b: 4.9274 ± 0.0002 Å
• c: 18.1757 ± 0.0009 Å
• α: 90°
• β: 99.752 ± 0.007°
• γ: 90°
• Cell volume: 1369.04 ± 0.11 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 3
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No