Information card for entry 4133121

Structure parameters

• Formula: C35 H55 N O
• Calculated formula: C35 H55 N O
• SMILES: O1C(=CC(C=C1C(C)(C)C)=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)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: 10.6399 ± 0.0005 Å
• b: 16.1527 ± 0.0007 Å
• c: 18.8284 ± 0.0009 Å
• α: 90°
• β: 104.567 ± 0.002°
• γ: 90°
• Cell volume: 3131.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No