Information card for entry 4127441

Structure parameters

• Formula: C29 H35 N3
• Calculated formula: C29 H35 N3
• SMILES: N1(C(N(c2c(cc(cc2C)C)C)C=C1)=C1C=C(N(C)C(=C1)C)C)c1c(cc(cc1C)C)C
• 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: 8.8369 ± 0.0006 Å
• b: 34.229 ± 0.002 Å
• c: 16.6943 ± 0.0011 Å
• α: 90°
• β: 101.045 ± 0.002°
• γ: 90°
• Cell volume: 4956.1 ± 0.6 ų
• Cell temperature: 99.98 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No