Information card for entry 7132910

Structure parameters

• Formula: C36 H28 O8
• Calculated formula: C36 H28 O8
• SMILES: O(C(=O)c1c2c3c4c(c(c(c5c4c4c6c3c(c1C(=O)OCC)ccc6ccc4cc5)C(=O)OCC)C(=O)OCC)cc2)CC
• Title of publication: Coronenes with push-pull geometries from macrocycle-forming Perkin condensations.
• Authors of publication: Soliman, Luc; Ramassamy, Elsa; Dujarric, Katia; Naulet, Guillaume; Dechambenoit, Pierre; Bock, Harald; Durola, Fabien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 33
• Pages of publication: 4439 - 4442
• a: 6.9314 ± 0.0005 Å
• b: 13.781 ± 0.0009 Å
• c: 16.068 ± 0.0012 Å
• α: 86.662 ± 0.004°
• β: 82.997 ± 0.004°
• γ: 76.021 ± 0.003°
• Cell volume: 1477.62 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No