Information card for entry 7021988

Structure parameters

• Formula: C46 H66 N4 O3 Si2 Zn
• Calculated formula: C46 H66 N4 O3 Si2 Zn
• SMILES: [Zn]123([O]=c4n(C3(n3c(=[O]1)cc(C(C)(C)C)cc3)n1c(=[O]2)cc(C(C)(C)C)cc1)ccc(c4)C(C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.c1ccccc1.c1ccccc1
• 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: 13.8655 ± 0.0011 Å
• b: 15.0021 ± 0.0012 Å
• c: 22.855 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4754.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No