Information card for entry 4036344

Structure parameters

• Chemical name: CF3_anthracene_dimer_cistrans
• Formula: C30 H20 F6
• Calculated formula: C30 H19.939 F6
• SMILES: c1c2C(c3c(cccc3)C(c2ccc1)C(F)(F)F)C1c2c(cccc2)C(c2c1cccc2)C(F)(F)F
• Title of publication: Stereochemical Investigation of the Products of the Photoinduced Perfluoroalkylation-Dimerization of Anthracene.
• Authors of publication: Nogami, Emiko; Yamazaki, Takashi; Kubota, Toshio; Yajima, Tomoko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9208 - 9213
• a: 7.6216 ± 0.0009 Å
• b: 15.6106 ± 0.0019 Å
• c: 18.751 ± 0.002 Å
• α: 90°
• β: 97.596 ± 0.002°
• γ: 90°
• Cell volume: 2211.4 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No