Information card for entry 7021994

Structure parameters

• Formula: C28 H36 N3 O3 Tl
• Calculated formula: C28 H36 N3 O3 Tl
• SMILES: n1(C([Tl])(n2c(=O)cc(C(C)(C)C)cc2)n2c(=O)cc(C(C)(C)C)cc2)c(=O)cc(C(C)(C)C)cc1
• Title of publication: Synthesis and structural characterization of tris(2-pyridonyl)methyl complexes of zinc and thallium: a new class of metallacarbatranes and a monovalent thallium alkyl compound.
• Authors of publication: Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14053 - 14057
• a: 15.492 ± 0.004 Å
• b: 15.492 ± 0.004 Å
• c: 19.782 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4111.6 ± 1.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No