Information card for entry 4133122

Structure parameters

• Formula: C34 H44 N2 O
• Calculated formula: C34 H44 N2 O
• SMILES: O1C(=CC(=C2N(c3c(cc(cc3C)C)C)C=CN2c2c(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: 29.162 ± 0.002 Å
• b: 37.089 ± 0.003 Å
• c: 21.3845 ± 0.0016 Å
• α: 90°
• β: 128.754 ± 0.002°
• γ: 90°
• Cell volume: 18037 ± 2 ų
• Cell temperature: 149.93 K
• Ambient diffraction temperature: 149.93 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No