Information card for entry 7120403

Structure parameters

• Formula: C88 H48
• Calculated formula: C88 H48
• SMILES: C(c1cc2ccc3cccc4ccc(c1)c2c34)(c1cc2ccc3cccc4ccc(c1)c2c34)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C(c1cc2ccc3cccc4ccc(c1)c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
• Title of publication: Contorted Polycyclic Aromatic Hydrocarbons with Cove Regions and Zig-Zag Edges
• Authors of publication: Chen, Yulan; MarsZALEK, Tomasz; Fritz, Torsten; Baumgarten, Martin; Wagner, Manfred; Pisula, Wojciech; Chen, Long; Muellen, K.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.3329 ± 0.0013 Å
• b: 15.9912 ± 0.0008 Å
• c: 21.1165 ± 0.0013 Å
• α: 90°
• β: 90.938 ± 0.005°
• γ: 90°
• Cell volume: 6527.4 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 2
• 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: 0.1144
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No