Information card for entry 1550685

Structure parameters

• Chemical name: M4-008
• Formula: C108 H86
• Calculated formula: C108 H86
• SMILES: c12cccc3c1c1c4c5c6c7c(c4c4ccccc4c1c1c4cc8c9ccc(cc9c(c8cc4c(c31)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)(C)C)cccc7c1c(c6c3c(c25)cccc3)c2cc3c4ccc(cc4c(c3cc2c1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)(C)C
• Title of publication: Wavy-shaped Polycyclic Hydrocarbons with Controlled Aromaticity
• Authors of publication: Ma, Ji; Zhang, Ke; Schellhammer, Karl Sebastian; Fu, Yubin; Komber, Hartmut; Xu, Chi; Popov, Alexey A.; Hennersdorf, Felix; Weigand, Jan J.; Zhou, Shengqiang; Pisula, Wojciech; Ortmann, Frank; Berger, Reinhard Franz Josef; Liu, Junzhi; Feng, Xinliang
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.1458 ± 0.0006 Å
• b: 13.4627 ± 0.0004 Å
• c: 22.3724 ± 0.0006 Å
• α: 90°
• β: 107.134 ± 0.004°
• γ: 90°
• Cell volume: 4071.5 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0839
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No