Information card for entry 4133120

Structure parameters

• Formula: C39 H47 N O
• Calculated formula: C39 H47 N O
• SMILES: O1C(=CC(=C2N(c3c(cccc3C(C)C)C(C)C)C(CC2(CC)CC)(C)C)C=C1c1ccccc1)c1ccccc1
• 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: 11.107 ± 0.0007 Å
• b: 11.9674 ± 0.0012 Å
• c: 13.1084 ± 0.0011 Å
• α: 100.218 ± 0.004°
• β: 106.913 ± 0.002°
• γ: 101.637 ± 0.004°
• Cell volume: 1580.1 ± 0.2 ų
• Cell temperature: 149.95 K
• Ambient diffraction temperature: 149.95 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No