Information card for entry 4033930

Structure parameters

• Chemical name: NFL-T22
• Formula: C41 H47 I3 O2 S12
• Calculated formula: C41 H47 I3 O2 S12
• SMILES: Ic1c2SC(Sc2c(C(O)(c2c3SC(Sc3c(I)c3SC(Sc23)(C)C)(C)C)c2c3SC(Sc3c(I)c3SC(Sc23)(C)C)(C)C)c2SC(Sc12)(C)C)(C)C.O(CC)CC
• Title of publication: C-C Cross-Coupling Reactions of Trityl Radicals: Spin Density Delocalization, Exchange Coupling, and a Spin Label.
• Authors of publication: Fleck, Nico; Hett, Tobias; Brode, Jonas; Meyer, Andreas; Richert, Sabine; Schiemann, Olav
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3293 - 3303
• a: 26.475 ± 0.0008 Å
• b: 10.6566 ± 0.0003 Å
• c: 18.45 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5205.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No