Information card for entry 4025996

Structure parameters

• Formula: C34 H8 Br2 F8 N4
• Calculated formula: C34 H8 Br2 F8 N4
• SMILES: Brc1c(F)c(F)c(c2nc3ccc4c5c3c(n2)ccc5c2ccc3c5c2c4ccc5nc(n3)c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
• Title of publication: Substitutent Effects in the Periphery of 2,9-Bisaryl-tetraazaperopyrene Dyes
• Authors of publication: Susanne C. Martens; Till Riehm; Sonja Geib; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 609 - 617
• a: 3.7285 ± 0.0018 Å
• b: 30.356 ± 0.015 Å
• c: 11.801 ± 0.006 Å
• α: 90°
• β: 93.334 ± 0.009°
• γ: 90°
• Cell volume: 1333.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0994
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No