Information card for entry 4127445

Structure parameters

• Formula: C55 H63 N3 O3
• Calculated formula: C55 H63 N3 O3
• SMILES: O=C1N(C(N(c2c(cc(cc2C)C)C)C(=O)C1(C)C)=C1C=C(N(c2ccc(cc2)C(C)(C)C)C(=C1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C.O(CC)CC
• Title of publication: Organic Redox Systems Based on Pyridinium-Carbene Hybrids.
• Authors of publication: Antoni, Patrick W.; Bruckhoff, Tim; Hansmann, Max M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9701 - 9711
• a: 9.1359 ± 0.0015 Å
• b: 15.748 ± 0.003 Å
• c: 16.691 ± 0.003 Å
• α: 103.818 ± 0.005°
• β: 96.832 ± 0.005°
• γ: 96.26 ± 0.005°
• Cell volume: 2291.7 ± 0.7 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 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: 0.0493
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No