Information card for entry 1516231

Structure parameters

• Formula: C18 H6 Br2 F6 O6 S2
• Calculated formula: C18 H6 Br2 F6 O6 S2
• SMILES: FC(F)(F)S(=O)(=O)Oc1c2c3c4c(c(Br)c(Br)c3ccc2)cccc4c1OS(=O)(=O)C(F)(F)F
• 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: 10.9121 ± 0.0002 Å
• b: 13.4556 ± 0.0003 Å
• c: 21.4689 ± 0.0005 Å
• α: 101.749 ± 0.0009°
• β: 92.3718 ± 0.0012°
• γ: 92.6724 ± 0.0011°
• Cell volume: 3078.67 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.072
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502354
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No