Information card for entry 1507298

Structure parameters

• Formula: C50 H48 S2
• Calculated formula: C50 H48 S2
• SMILES: S1Cc2ccc(cc2)CSCc2c(cc(C1)c(c2)c1ccc2c(c1)C(c1c2cccc1)(CC)CC)c1ccc2c(c1)C(c1c2cccc1)(CC)CC
• Title of publication: Alternating conjugated and transannular chromophores: tunable property of fluorene-paracyclophane copolymers via transannular pi-pi interaction.
• Authors of publication: Wang, Weiling; Xu, Jianwei; Lai, Yee-Hing
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2765 - 2768
• a: 15.6343 ± 0.0017 Å
• b: 8.7869 ± 0.0009 Å
• c: 29.339 ± 0.003 Å
• α: 90°
• β: 96.958 ± 0.003°
• γ: 90°
• Cell volume: 4000.8 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.126
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No