Information card for entry 7242369

Structure parameters

• Common name: PAC24.5
• Formula: C62 H72 S3
• Calculated formula: C62 H72 S3
• SMILES: s1ccc2C(c3ccc(cc3)CCCCCC)(C(=C\c3c4cc(ccc4c(c4c3scc4)c3ccc(cc3)CCCCCC)CCCCCC)\C(=S)c12)c1ccc(cc1)CCCCCC
• Title of publication: An attempt to synthesize a terthienyl-based analog of indacenedithiophene (IDT): unexpected synthesis of a naphtho[2,3-b]thiophene derivative
• Authors of publication: Anghel, Cătălin C.; Stroia, Ioan; Pop, Alexandra; Bende, Atilla; Grosu, Ion; Hădade, Niculina D.; Roncali, Jean
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 9894 - 9900
• a: 10.5801 ± 0.0019 Å
• b: 16.028 ± 0.004 Å
• c: 17.16 ± 0.004 Å
• α: 71.903 ± 0.007°
• β: 72.493 ± 0.006°
• γ: 77.17 ± 0.008°
• Cell volume: 2611.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No