Information card for entry 1567743

Structure parameters

• Formula: C55 H66 Al5 F36 N3 O4
• Calculated formula: C55 H66 Al5 F36 N3 O4
• SMILES: [Al]1234([Al]56789([Al]%10%11%12%131([Al]1%14%15%1625[c]2([c]1([c]%14([c]%15([c]%162C)C)C)C)C)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[N]1(C)CC[N]3(C)CC[N]4(C)CC1.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Title of publication: From mixed group 13 cations [M(AlCp*)3]+ (M = Ga/In/Tl) to an Al4+ cluster
• Authors of publication: Dabringhaus, Philipp; Krossing, Ingo
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 12078 - 12086
• a: 21.369 ± 0.008 Å
• b: 17.024 ± 0.003 Å
• c: 21.581 ± 0.007 Å
• α: 90°
• β: 116.118 ± 0.016°
• γ: 90°
• Cell volume: 7049 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No