Information card for entry 7107826

Structure parameters

• Formula: C55 H37 Cl3 N2 O2
• Calculated formula: C55 H37 Cl3 N2 O2
• SMILES: O=C1N(C2(N(C(=O)C1(c1cc3c(c4c5cccc6ccc7cccc(c4c(c3cc21)c1ccccc1)c7c56)c1ccccc1)c1ccccc1)C)c1ccccc1)C.C(Cl)(Cl)Cl
• Title of publication: Approaching a stable, green twisted heteroacene through 'clean reaction' strategy
• Authors of publication: Gang Li; Hieu M. Duong; Zhonghan Zhang; Jinchong Xiao; Lei Liu; Yanli Zhao; Hua Zhang; Fengwei Huo; Shuzhou Li; Jan Ma; Fred Wudl; Qichun Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5974
• a: 10.887 ± 0.004 Å
• b: 11.448 ± 0.004 Å
• c: 17.595 ± 0.006 Å
• α: 102.152 ± 0.005°
• β: 96.56 ± 0.005°
• γ: 104.691 ± 0.005°
• Cell volume: 2040.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No