Information card for entry 7107585

Structure parameters

• Formula: C50 H62 N4 S4
• Calculated formula: C50 H62 N4 S4
• SMILES: C(CCCCc1ccc(s1)c1nnc(c2c1cc1c(c(nnc1c1sc(cc1)CCCCCC)c1ccc(CCCCCC)s1)c2)c1sc(cc1)CCCCCC)C
• Title of publication: Efficient synthesis and physical properties of novel H-shaped 2,3,7,8-tetraazaanthracene-based conjugated molecules
• Authors of publication: Yinque Liu; Fan Zhang; Chunyang He; Dongqing Wu; Xiaodong Zhuang; Minzhao Xue; Xinliang Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4166
• a: 6.3583 ± 0.0003 Å
• b: 41.42 ± 0.002 Å
• c: 8.9592 ± 0.0005 Å
• α: 90°
• β: 104.922 ± 0.002°
• γ: 90°
• Cell volume: 2279.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No