Information card for entry 4106913

Structure parameters

• Formula: C46 H40 O4
• Calculated formula: C46 H40 O4
• SMILES: O(C)C12c3ccc(c4ccc(c5ccc(C6(OC)C=CC(OC)(C=C6)c6ccc(c7ccc(cc7)C(OC)(C=C1)C=C2)cc6)cc5)cc4)cc3
• Title of publication: Selective Synthesis of Strained [7]Cycloparaphenylene: An Orange-Emitting Fluorophore
• Authors of publication: Thomas J. Sisto; Matthew R. Golder; Elizabeth S. Hirst; Ramesh Jasti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15800 - 15802
• a: 18.411 ± 0.002 Å
• b: 9.9589 ± 0.0013 Å
• c: 19.122 ± 0.002 Å
• α: 90°
• β: 105.903 ± 0.008°
• γ: 90°
• Cell volume: 3371.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0804
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No