Information card for entry 4025666

Structure parameters

• Formula: C18 H18 N2 S
• Calculated formula: C18 H18 N2 S
• SMILES: s1nc2c3ccc(CCCc4ccc(CCC3)cc4)c2n1
• 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: 7.1034 ± 0.0002 Å
• b: 14.6592 ± 0.0003 Å
• c: 13.7707 ± 0.0003 Å
• α: 90°
• β: 93.5768 ± 0.0007°
• γ: 90°
• Cell volume: 1431.15 ± 0.06 ų
• Cell temperature: 113.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.849
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No