Information card for entry 4025668

Structure parameters

• Formula: C30 H32 N2 S
• Calculated formula: C30 H32 N2 S
• SMILES: C1CCc2c3c(c(cc2)CCCc2cc4c1cc2CCCc1ccc(CCC4)cc1)nsn3
• Title of publication: Synthesis, Structure, and Electronic and Photophysical Properties of Two- and Three-Layered [3.3]Paracyclophane-Based Donor-Acceptor Systems(1)
• Authors of publication: Motonori Watanabe; Kenta Goto; Masahiko Shibahara; Teruo Shinmyozu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6104 - 6114
• a: 21.208 ± 0.004 Å
• b: 16.936 ± 0.002 Å
• c: 13.147 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4722.1 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No