Information card for entry 4331226

Structure parameters

• Formula: C122 H84.24 B2 F50 In N2 Na0.76
• Calculated formula: C122 H84.237 B2 F50 In N2 Na0.763
• SMILES: [In][n]1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[Na+].c1(F)ccccc1.C(c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)C(F)(F)F)(F)(F)F.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.n1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.Fc1ccccc1
• Title of publication: Interaction of In(I) and Tl(I) Cations with 2,6-Diaryl Pyridine Ligands: Cation Encapsulation within a Very Weakly Interacting N/Arene Host Environment
• Authors of publication: Hassanatu B. Mansaray; Christina Y. Tang; Dragoslav Vidovic; Amber L. Thompson; Simon Aldridge
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13017 - 13022
• a: 26.1194 ± 0.0002 Å
• b: 12.9528 ± 0.0001 Å
• c: 35.1578 ± 0.0003 Å
• α: 90°
• β: 96.8964 ± 0.0003°
• γ: 90°
• Cell volume: 11808.5 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1653
• Residual factor for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections: 0.3591
• Weighted residual factors for significantly intense reflections: 0.3095
• Weighted residual factors for all reflections included in the refinement: 0.3591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9729
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No