Information card for entry 7021989

Structure parameters

• Formula: C28 H36 N3 O3 Tl
• Calculated formula: C28 H36 N3 O3 Tl
• SMILES: C(n1c(=O)cc(C(C)(C)C)cc1)([Tl])(n1c(=O)cc(C(C)(C)C)cc1)n1c(=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: 11.9498 ± 0.0015 Å
• b: 10.7516 ± 0.0013 Å
• c: 21.365 ± 0.003 Å
• α: 90°
• β: 92.803 ± 0.002°
• γ: 90°
• Cell volume: 2741.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0784
• 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