Information card for entry 7128857

Structure parameters

• Formula: C44 H36 S
• Calculated formula: C44 H36 S
• SMILES: s1c2c3c(c(cc2c2cc(c4c(c5c(c6c4cccc6)cccc5)c12)CCCC)CCCC)c1c(c2c3cccc2)cccc1
• Title of publication: Synthesis of bent-shaped π-extended thienoacenes from 2,5-distannylated 3,4-dialkynethiophene.
• Authors of publication: Agrawal, Abhijeet R.; Kumar, Neha Rani; Choudhury, Aditya; Zade, Sanjio S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 75
• Pages of publication: 9538 - 9541
• a: 12.8904 ± 0.0002 Å
• b: 7.4881 ± 0.0001 Å
• c: 31.9207 ± 0.0004 Å
• α: 90°
• β: 101.584 ± 0.001°
• γ: 90°
• Cell volume: 3018.37 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No