Information card for entry 1502352

Structure parameters

• Formula: C44 H38 O S4
• Calculated formula: C44 H38 O S4
• SMILES: s1c2c3c(c4sccc4c2cc1)c1cc(cc2c1c1c3cc(cc1c1c3sccc3c3c(scc3)c21)C(C)(C)C)C(C)(C)C.C1OCCC1
• Title of publication: Saddle Shaped Hexaaryl[a,c,fg,j,l,op]tetracenes from 4,5,9,10-Tetrafunctionalized Pyrenes
• Authors of publication: Zöphel, Lukas; Enkelmann, Volker; Rieger, Ralph; Müllen, Klaus
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4506 - 4509
• a: 14.1748 ± 0.0003 Å
• b: 23.6414 ± 0.0006 Å
• c: 20.9266 ± 0.0003 Å
• α: 90°
• β: 100.256 ± 0.0012°
• γ: 90°
• Cell volume: 6900.7 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0498
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No