Information card for entry 7117690

Structure parameters

• Chemical name: C6-ICor-2CN
• Formula: C30 H19 N3 O2
• Calculated formula: C30 H19 N3 O2
• SMILES: O=C1N(C(=O)c2c1c1c3c4c5c6c3c(c(C#N)c1)ccc6ccc5c(C#N)cc24)CCCCCC
• Title of publication: Corannulene derivatives with low LUMO levels and dense convex-concave packing for n-channel organic field-effect transistors
• Authors of publication: Rui Chen; Ru-Qiang Lu; Ke Shi; Fan Wu; Hong-Xun Fang; Zhe-Xuan Niu; Xiao-Yun Yan; Ming Luo; Xin-Chang Wang; Chi-Yuan Yang; Xiao-Ye Wang; Binbin Xu; Haiping Xia; Jian Pei; Xiao-Yu Cao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13768
• a: 7.2119 ± 0.0004 Å
• b: 21.7175 ± 0.0015 Å
• c: 31.966 ± 0.002 Å
• α: 90°
• β: 95.488 ± 0.006°
• γ: 90°
• Cell volume: 4983.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No