Information card for entry 1506197

Structure parameters

• Formula: C50 H44 O S
• Calculated formula: C50 H44 O S
• SMILES: s1c2c3ccccc3C(c2c2C(c3ccccc3c12)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.O1CCCC1
• Title of publication: Syntheses and structures of novel heteroarene-fused coplanar pi-conjugated chromophores.
• Authors of publication: Wong, Ken-Tsung; Chao, Teng-Chih; Chi, Liang-Chen; Chu, Ying-Ying; Balaiah, Akula; Chiu, Shih-Feng; Liu, Yi-Hung; Wang, Yu
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5033 - 5036
• a: 15.884 ± 0.0005 Å
• b: 10.915 ± 0.0003 Å
• c: 23.3469 ± 0.0007 Å
• α: 90°
• β: 109.874 ± 0.0015°
• γ: 90°
• Cell volume: 3806.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 all reflections: 0.1725
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No