Information card for entry 4518238

Structure parameters

• Formula: C50 H32 Cl6
• Calculated formula: C50 H32 Cl6
• SMILES: ClC(Cl)Cl.c1cc2cc3c1c1c(cc3)cc(cc1)/C=C\c1cc3c(cc1)c1c(cc3)cc(cc1)/C=C\c1ccc3c(c1)ccc1c3ccc(c1)/C=C\2.ClC(Cl)Cl
• Title of publication: Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization
• Authors of publication: Haags, Anja; Reichmann, Alexander; Fan, Qitang; Egger, Larissa; Kirschner, Hans; Naumann, Tim; Werner, Simon; Vollgraff, Tobias; Sundermeyer, Jörg; Eschmann, Lukas; Yang, Xiaosheng; Brandstetter, Dominik; Bocquet, François C.; Koller, Georg; Gottwald, Alexander; Richter, Mathias; Ramsey, Michael G.; Rohlfing, Michael; Puschnig, Peter; Gottfried, J. Michael; Soubatch, Serguei; Tautz, F. Stefan
• Journal of publication: ACS Nano
• Year of publication: 2020
• a: 11.2943 ± 0.0004 Å
• b: 19.0183 ± 0.0006 Å
• c: 18.5286 ± 0.0008 Å
• α: 90°
• β: 101.816 ± 0.003°
• γ: 90°
• Cell volume: 3895.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No