Information card for entry 1502355

Structure parameters

• Formula: C48 H50 S4
• Calculated formula: C48 H50 S4
• SMILES: s1c(c2c3c4c5c(c2c2sc(cc2)CCCC)cccc5c(c(c4ccc3)c2sc(cc2)CCCC)c2sc(cc2)CCCC)ccc1CCCC
• 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: 9.5284 ± 0.0006 Å
• b: 14.0861 ± 0.0007 Å
• c: 16.0076 ± 0.0009 Å
• α: 71.062 ± 0.004°
• β: 88.429 ± 0.003°
• γ: 80.284 ± 0.004°
• Cell volume: 2002.2 ± 0.2 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: 0.1014
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No