Information card for entry 7233692

Structure parameters

• Formula: C40 H14 F6
• Calculated formula: C40 H14 F6
• SMILES: c1(c(c(cc2c1c1c3c4c2c2c(c5c4c4c6c3c(cc1)c1c(c6c3ccccc3c4cc5)cccc1)c(c(c(c2)F)F)F)F)F)F
• Title of publication: Substituent effect on the crystal packing and electronic coupling of tetrabenzocoronenes: a structure-property correlation
• Authors of publication: Chi-Hsien Kuo; Ding-Chi Huang; Wei-Tao Peng; Kenta Goto; Ito Chao; Yu-Tai Tao
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 3928 - 3935
• a: 7.1513 ± 0.0011 Å
• b: 12.238 ± 0.002 Å
• c: 14.932 ± 0.003 Å
• α: 74.975 ± 0.003°
• β: 86.091 ± 0.003°
• γ: 73.556 ± 0.003°
• Cell volume: 1210.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No