Information card for entry 4133116

Structure parameters

• Formula: C42 H42 Cl2 F12 N2 O3 Sb2
• Calculated formula: C42 H42 Cl2 F12 N2 O3 Sb2
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)(F)([F-])(F)F.ClCCl.[o+]1c(cc(C2=[N+](C(=O)C(C(=O)N2c2c(cc(cc2C)C)C)(C)C)c2c(cc(cc2C)C)C)cc1c1ccccc1)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: 21.146 ± 0.01 Å
• b: 10.812 ± 0.005 Å
• c: 21.727 ± 0.014 Å
• α: 90°
• β: 113.97 ± 0.03°
• γ: 90°
• Cell volume: 4539 ± 4 ų
• Cell temperature: 150.07 K
• Ambient diffraction temperature: 150.07 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No