Information card for entry 1557053

Structure parameters

• Common name: 12CM104
• Formula: C28 H18 O2
• Calculated formula: C28 H18 O2
• SMILES: C(=O)c1ccc(cc1)c1c2ccccc2c(c2ccc(C=O)cc2)c2ccccc12
• Title of publication: Singlet oxygen stimulus for switchable functional organic cages
• Authors of publication: Mongin, Cédric; Ardoy, Alejandro Mendez; Méreau, Raphaël; Bassani, Dario M.; Bibal, Brigitte
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1478 - 1484
• a: 13.0175 ± 0.0005 Å
• b: 9.329 ± 0.0003 Å
• c: 8.3512 ± 0.0003 Å
• α: 90°
• β: 106.37 ± 0.002°
• γ: 90°
• Cell volume: 973.06 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No