Information card for entry 4133117

Structure parameters

• Formula: C38 H49 Cl3 N2 O3
• Calculated formula: C38 H49 Cl3 N2 O3
• SMILES: ClC(Cl)Cl.O1C(=CC(=C2N(C(=O)C(C(=O)N2c2c(cc(cc2C)C)C)(C)C)c2c(cc(cc2C)C)C)C=C1C(C)(C)C)C(C)(C)C
• Title of publication: Pyrylenes: A New Class of Tunable, Redox-Switchable, Photoexcitable Pyrylium-Carbene Hybrids with Three Stable Redox-States.
• Authors of publication: Antoni, Patrick W.; Hansmann, Max M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 14823 - 14835
• a: 15.9767 ± 0.0014 Å
• b: 14.0442 ± 0.0012 Å
• c: 18.0755 ± 0.0012 Å
• α: 90°
• β: 112.971 ± 0.002°
• γ: 90°
• Cell volume: 3734.2 ± 0.5 ų
• Cell temperature: 149.95 K
• Ambient diffraction temperature: 149.95 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No