Information card for entry 1511880

Structure parameters

• Formula: C52 H46 Cl4 N2 O4 S2
• Calculated formula: C52 H46 Cl4 N2 O4 S2
• SMILES: CC(c1ccc(c(c1)N1C(=O)c2c3sc4c(c3c3c5c2c(C1=O)c1c2ccccc2sc1c5C(=O)N(C3=O)c1c(cccc1C(C)C)C(C)C)cccc4)C(C)C)C.ClCCl.ClCCl
• Title of publication: Synthesis and properties of naphthobisbenzothiophene diimides.
• Authors of publication: Gao, Jing; Li, Yan; Wang, Zhaohui
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1366 - 1369
• a: 11.967 ± 0.002 Å
• b: 13.253 ± 0.003 Å
• c: 15.005 ± 0.003 Å
• α: 88.88 ± 0.03°
• β: 79.64 ± 0.03°
• γ: 87.14 ± 0.03°
• Cell volume: 2337.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No