Information card for entry 1512293

Structure parameters

• Formula: C61.07 H54.94 Br2 N2 O4
• Calculated formula: C61.076 H54.9428 Br2 N2 O4
• SMILES: Brc1cc(c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(C2=O)c3c48)c57)C(=O)N(C6=O)c2c(cc(Br)cc2C(C)C)C(C)C)c(c1)C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis of a Non-aggregating Bay-Unsubstituted Perylene Bisimide Dye with Latent Bromo Groups for C‒C Cross Coupling
• Authors of publication: Frischmann, Peter D.; Würthner, Frank
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4674
• a: 17.3412 ± 0.0009 Å
• b: 17.7644 ± 0.001 Å
• c: 17.8268 ± 0.0009 Å
• α: 90°
• β: 115.702 ± 0.002°
• γ: 90°
• Cell volume: 4948.3 ± 0.5 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: 0.0488
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No