Information card for entry 7229347

Structure parameters

• Formula: C133 H104 Cl32 O8 S4
• Calculated formula: C133 H104 Cl32 O8 S4
• SMILES: C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.O=S1(=O)c2c(C3(c4c1cccc4)c1c(c4c3ccc(c4)C(C)(C)C)cc3c(c1)c1cc4C5(c6c(S(=O)(=O)c7c5cccc7)cccc6)c5c(c4cc1C13c3cc4c(C6(c7c(S(=O)(=O)c8c6cccc8)cccc7)c6c4cc(cc6)C(C)(C)C)cc3c3cc4C6(c7c(S(=O)(=O)c8c6cccc8)cccc7)c6c(c4cc13)cc(cc6)C(C)(C)C)cc(cc5)C(C)(C)C)cccc2.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl
• Title of publication: Synthesis, Structure and Optoelectronic Properties of Rigid 3D Tetraindeno-Fused Spirofluorene with Thioxanthene or Dioxothioxanthene Substitutes
• Authors of publication: Guan, Jing; Zhang, Fangyuan; Zhang, Yijiao; Liu, Zhigang; Wu, Yanli; Xia, Debin
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 31.7737 ± 0.0008 Å
• b: 18.4299 ± 0.0006 Å
• c: 34.794 ± 0.0006 Å
• α: 90°
• β: 101.028 ± 0.002°
• γ: 90°
• Cell volume: 19998.6 ± 0.9 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1836
• Residual factor for significantly intense reflections: 0.1438
• Weighted residual factors for significantly intense reflections: 0.4203
• Weighted residual factors for all reflections included in the refinement: 0.4561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.612
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No