Information card for entry 7001601

Structure parameters

• Formula: C70 H34 Al3 Cl4 F108 N10 O12 Tm
• Calculated formula: C70 H34 Al3 Cl4 F108 N10 O12 Tm
• SMILES: [Tm]([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)[N]#CC.[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.[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.[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.N#CC.N#CC.ClCCl.ClCCl
• Title of publication: Synthesis, structures and characterisations of truly homoleptic acetonitrile Ln3+ complexes in solid state and in solution
• Authors of publication: Bodizs, Gabriella; Raabe, Ines; Scopelliti, Rosario; Krossing, Ingo; Helm, Lothar
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 26
• Pages of publication: 5137 - 5147
• a: 14.2597 ± 0.0002 Å
• b: 32.5055 ± 0.0005 Å
• c: 26.339 ± 0.0004 Å
• α: 90°
• β: 95.8356 ± 0.0016°
• γ: 90°
• Cell volume: 12145.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No