Information card for entry 1502351

Structure parameters

• Formula: C48 H46 S4
• Calculated formula: C48 H46 S4
• SMILES: s1c2c3c4c5c6c(c3c3sc(cc3c2cc1CCCC)CCCC)cccc6c1c2[s]c(cc2c2cc([s]c2c1c5ccc4)CCCC)CCCC
• 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: 7.5858 ± 0.0003 Å
• b: 13.6821 ± 0.0007 Å
• c: 18.7826 ± 0.0009 Å
• α: 74.53 ± 0.002°
• β: 88.182 ± 0.003°
• γ: 87.442 ± 0.003°
• Cell volume: 1876.54 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.089
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No