Information card for entry 1555616

Structure parameters

• Formula: C49 H25 F9
• Calculated formula: C49 H25 F9
• SMILES: c1(c2ccccc2c2c3ccc(c4c(c5ccccc5c(c5cccc1c25)c34)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Title of publication: Aromatization of Benzannulated Perylene-3,9-diones: Unexpected Photophysical Properties and Reactivity.
• Authors of publication: Rao, M. Rajeswara; Johnson, Shea; Perepichka, Dmitrii F.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3574 - 3577
• a: 9.7462 ± 0.0004 Å
• b: 17.2319 ± 0.0007 Å
• c: 23.8323 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4002.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No