Information card for entry 1504941

Structure parameters

• Formula: C41 H40 I2 O S4
• Calculated formula: C41 H40 I2 O S4
• SMILES: O1c2c(cc(C(C)(C)C)cc2C(C)(C)c2cc(C(C)(C)C)cc(c12)c1cc(I)sc1c1sc(cc1)C)c1cc(I)sc1c1sc(cc1)C
• Title of publication: Pi-dimer formation in an oligothiophene tweezer molecule.
• Authors of publication: Takita, Ryo; Song, Changsik; Swager, Timothy M.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 5003 - 5005
• a: 11.9286 ± 0.0003 Å
• b: 13.3443 ± 0.0003 Å
• c: 14.1759 ± 0.0006 Å
• α: 100.73 ± 0.001°
• β: 107.675 ± 0.001°
• γ: 110.3°
• Cell volume: 1906.13 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No