Information card for entry 7010684

Structure parameters

• Formula: C45 H49 B N9 Tl
• Calculated formula: C45 H49 B N9 Tl
• SMILES: [BH](n1ccc(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)n1)(n1ccc(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)n1)n1ccc(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)n1.[Tl+]
• Title of publication: A C3-symmetric chiral hexadentate podand ligand based on a tris(pyrazolyl)borate core
• Authors of publication: Motson, Graham R.; Mamula, Olimpia; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; von Zelewsky, Alex
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1389
• a: 20.397 ± 0.0018 Å
• b: 20.397 ± 0.0018 Å
• c: 17.347 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6250.1 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No