Information card for entry 7114884

Structure parameters

• Formula: C68 H70 O2 S4
• Calculated formula: C68 H70 O2 S4
• SMILES: s1c(c2cc3ccc(c(c3cc2)c2c(ccc3cc(ccc23)c2sc(cc2)c2sc(cc2)c2ccccc2)OCCCCCCCCCC)OCCCCCCCCCC)ccc1c1sc(cc1)c1ccccc1
• Title of publication: Synthesis and structure of tetrathiophene with a chiral 1,1′-binaphthyl kink
• Authors of publication: Rajca, Andrzej; Wang, Hua; Pawitranon, Visa; Brett, Tom J.; Stezowski, John J.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1060
• a: 12.587 ± 0 Å
• b: 17.684 ± 0 Å
• c: 26.299 ± 0 Å
• α: 90°
• β: 100.136 ± 0.001°
• γ: 90°
• Cell volume: 5762.49 ± 0.018 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No