Information card for entry 7116369

Structure parameters

• Common name: DAP2
• Chemical name: 7,16-bis(4-nonylphenyl)-5,9,14,18-tetraphenyl dianthraceno[a,e]pentalene
• Formula: C86 H78
• Calculated formula: C86 H78
• SMILES: c1cc2c(c3cc4C5=C(c6cc7c(c8ccccc8c(c7cc6C5=C(c4cc3c(c2cc1)c1ccccc1)c1ccc(cc1)CCCCCCCCC)c1ccccc1)c1ccccc1)c1ccc(cc1)CCCCCCCCC)c1ccccc1
• Title of publication: Dianthraceno[a,e]pentalenes: synthesis, crystallographic structures and applications in organic field-effect transistors
• Authors of publication: Gaole Dai; Jingjing Chang; Wenhua Zhang; Shiqiang Bai; Kuo-Wei Huang; Jianwei Xu; Chunyan Chi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 503
• a: 9.7359 ± 0.0019 Å
• b: 16.193 ± 0.003 Å
• c: 22.166 ± 0.005 Å
• α: 99.203 ± 0.01°
• β: 101.335 ± 0.012°
• γ: 101.921 ± 0.009°
• Cell volume: 3278.4 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1791
• Residual factor for significantly intense reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.3259
• Weighted residual factors for all reflections included in the refinement: 0.3691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No