Information card for entry 7120402

Structure parameters

• Formula: C125 H104
• Calculated formula: C125 H104
• SMILES: C(c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C)(c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C(c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C)c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 17.051 ± 0.004 Å
• b: 19.249 ± 0.004 Å
• c: 33.459 ± 0.008 Å
• α: 76.645 ± 0.009°
• β: 77.196 ± 0.008°
• γ: 66.876 ± 0.008°
• Cell volume: 9721 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2402
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No