Information card for entry 4025845

Structure parameters

• Formula: C40 H24
• Calculated formula: C40 H24
• SMILES: c1cccc2c1c(c1c3c2ccc2c3c(c(c3c2cccc3)c2ccccc2)c2c1cccc2)c1ccccc1
• Title of publication: Synthesis, Self-Assembly, and Charge Transporting Property of Contorted Tetrabenzocoronenes
• Authors of publication: Xiaojie Zhang; Xiaoxia Jiang; Kai Zhang; Lu Mao; Jing Luo; Chunyan Chi; Hardy Sze On Chan; Jishan Wu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8069 - 8077
• a: 27.083 ± 0.003 Å
• b: 5.8323 ± 0.0007 Å
• c: 34.23 ± 0.004 Å
• α: 90°
• β: 111.812 ± 0.003°
• γ: 90°
• Cell volume: 5019.8 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No