Information card for entry 1506200

Structure parameters

• Formula: C52 H38 S2
• Calculated formula: C52 H38 S2
• SMILES: s1c2c(c3C(c4c(c13)cc1c(c4)c3sc4c(c3C1(c1ccc(cc1)C)c1ccc(cc1)C)cccc4)(c1ccc(cc1)C)c1ccc(cc1)C)cccc2
• 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: 9.8963 ± 0.0003 Å
• b: 10.7278 ± 0.0005 Å
• c: 10.7354 ± 0.0004 Å
• α: 110.407 ± 0.002°
• β: 104.026 ± 0.002°
• γ: 107.311 ± 0.002°
• Cell volume: 940.43 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No