Information card for entry 1508308

Structure parameters

• Formula: C40.4 H44.8 Cl0.8 O2
• Calculated formula: C40.4 H44.8 Cl0.8 O2
• SMILES: c1(ccc(c2C(=O)c3c(ccc(c3C(=O)c12)CCC(C)(C)C)CCC(C)(C)C)c1ccc(cc1)C)c1ccc(cc1)C.ClCCl
• Title of publication: Short synthesis of alkyl-substituted acenes using carbonyl-directed C-h and C-o functionalization.
• Authors of publication: Matsumura, Daiki; Kitazawa, Kentaroh; Terai, Seiya; Kochi, Takuya; Ie, Yutaka; Nitani, Masashi; Aso, Yoshio; Kakiuchi, Fumitoshi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3882 - 3885
• a: 6.2191 ± 0.0005 Å
• b: 14.7673 ± 0.0011 Å
• c: 19.2467 ± 0.0017 Å
• α: 70.958 ± 0.003°
• β: 78.593 ± 0.003°
• γ: 85.754 ± 0.002°
• Cell volume: 1637.8 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No