Information card for entry 1570019

Structure parameters

• Common name: Gandelman452b (Kuldeep)
• Formula: C78 H90 I8 Li8 N18
• Calculated formula: C78 H90 I8 Li8 N18
• SMILES: [I]123[Li]45([N]6(N([N]4(C)c4cccc7cccc6c47)C)C)[I]46[Li]1(I)[I]17[Li]82([N]2(N([N]8(C)c8cccc9cccc2c89)C)C)[I]28[Li]97([I]7([Li]%1041[N]1(N([N]%10(C)c4cccc%10cccc1c4%10)C)C)[Li]2(I)[I]5([Li]167[N]2(N([N]1(C)c1cccc4cccc2c14)C)C)[Li]138[N]2(N([N]1(C)c1cccc3cccc2c13)C)C)[N]1(N([N]9(C)c2cccc3cccc1c23)C)C
• Title of publication: Nitrenium ions as new versatile reagents for electrophilic amination.
• Authors of publication: Avigdori, Idan; Singh, Kuldeep; Fridman, Natalia; Gandelman, Mark
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12034 - 12040
• a: 17.321 ± 0.003 Å
• b: 17.321 ± 0.003 Å
• c: 25.467 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6617 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No